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  • 4998-07-6 Structure
  • Basic information

    1. Product Name: 4,5-Dimethoxy-2-nitrobenzoic acid
    2. Synonyms: 4,5-Dimethoxy-2-nitrobenzoic acid 99%;4-Nitroveratic acid;6-Nitroveratriceacid;RARECHEM AL BO 1523;2-NITRO-4,5-DIMETHOXYBENZOIC ACID;6-NITROVERATRIC ACID;4,5-DIMETHOXY-2-NITROBENZOIC ACID;3,4-DIMETHOXY-6-NITROBENZOIC ACID
    3. CAS NO:4998-07-6
    4. Molecular Formula: C9H9NO6
    5. Molecular Weight: 227.17
    6. EINECS: 225-657-2
    7. Product Categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Organic acids;Aromatics;C9;Carbonyl Compounds;Carboxylic Acids
    8. Mol File: 4998-07-6.mol
    9. Article Data: 17
  • Chemical Properties

    1. Melting Point: 195-197 °C(lit.)
    2. Boiling Point: 368.87°C (rough estimate)
    3. Flash Point: 201.4 °C
    4. Appearance: Yellow/Crystalline Powder
    5. Density: 1.4777 (rough estimate)
    6. Vapor Pressure: 1.94E-07mmHg at 25°C
    7. Refractive Index: 1.5800 (estimate)
    8. Storage Temp.: Refrigerator
    9. Solubility: Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)
    10. PKA: 2.34±0.25(Predicted)
    11. Water Solubility: Insoluble in water. Soluble in DMSO and methanol. Solubility in hot 1mol/L NaOH (almost transparency).
    12. BRN: 2123903
    13. CAS DataBase Reference: 4,5-Dimethoxy-2-nitrobenzoic acid(CAS DataBase Reference)
    14. NIST Chemistry Reference: 4,5-Dimethoxy-2-nitrobenzoic acid(4998-07-6)
    15. EPA Substance Registry System: 4,5-Dimethoxy-2-nitrobenzoic acid(4998-07-6)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 36/37/38
    3. Safety Statements: 26-37/39
    4. WGK Germany: 3
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 4998-07-6(Hazardous Substances Data)

4998-07-6 Usage

Description

4,5-Dimethoxy-2-nitrobenzoic acid is a nitroaromatic compound characterized by its yellow crystalline powder form. It is known for its distinct chemical properties and potential applications in various fields.

Uses

Used in Pharmaceutical Industry:
4,5-Dimethoxy-2-nitrobenzoic acid is used as a synthetic intermediate for the production of various pharmaceutical compounds. Its application is primarily due to its unique chemical structure, which allows for the creation of a wide range of derivatives with potential therapeutic properties.
Used in Chemical Synthesis:
In the field of chemical synthesis, 4,5-Dimethoxy-2-nitrobenzoic acid serves as a key building block for the development of new compounds. It is used as a starting material for the synthesis of 4,5-dimethoxy-2-nitrobenzamide and 6,7-dimethoxyquinazoline derivatives, which may have various applications in different industries, including pharmaceuticals and materials science.
These applications highlight the versatility of 4,5-Dimethoxy-2-nitrobenzoic acid as a valuable compound in the synthesis of new and potentially useful materials. Its unique properties and reactivity make it an important component in the development of novel pharmaceuticals and other advanced materials.

Check Digit Verification of cas no

The CAS Registry Mumber 4998-07-6 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 4,9,9 and 8 respectively; the second part has 2 digits, 0 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 4998-07:
(6*4)+(5*9)+(4*9)+(3*8)+(2*0)+(1*7)=136
136 % 10 = 6
So 4998-07-6 is a valid CAS Registry Number.
InChI:InChI=1/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)/p-1

4998-07-6 Well-known Company Product Price

  • Brand
  • (Code)Product description
  • CAS number
  • Packaging
  • Price
  • Detail
  • Alfa Aesar

  • (L08510)  4,5-Dimethoxy-2-nitrobenzoic acid, 98%   

  • 4998-07-6

  • 5g

  • 211.0CNY

  • Detail
  • Alfa Aesar

  • (L08510)  4,5-Dimethoxy-2-nitrobenzoic acid, 98%   

  • 4998-07-6

  • 25g

  • 659.0CNY

  • Detail
  • Alfa Aesar

  • (L08510)  4,5-Dimethoxy-2-nitrobenzoic acid, 98%   

  • 4998-07-6

  • 100g

  • 1826.0CNY

  • Detail

4998-07-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name 4,5-Dimethoxy-2-nitrobenzoic acid

1.2 Other means of identification

Product number -
Other names 2-NITRO-4,5-DIMETHOXYBENZOIC ACID

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:4998-07-6 SDS

4998-07-6Synthetic route

1-(6-amino-2-bromo-3,4-dimethoxyphenyl)ethan-1-one

1-(6-amino-2-bromo-3,4-dimethoxyphenyl)ethan-1-one

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Stage #1: 1-(6-amino-2-bromo-3,4-dimethoxyphenyl)ethan-1-one With 1 ,5-pentanediol for 0.666667h;
Stage #2: With nickel(III) oxide; potassium carbonate at 70℃; for 0.666667h; pH=9; Temperature; pH-value;
96%
2-nitroveratraldehyde
20357-25-9

2-nitroveratraldehyde

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
With sodium chlorite; dihydrogen peroxide; acetic acid In methanol; water at 50℃; Solvent; Temperature; Concentration; Reagent/catalyst;93%
Stage #1: 6-nitroveratraldehyde With potassium dihydrogenphosphate In water; acetonitrile
Stage #2: With sodium chlorite In water; acetonitrile at 25 - 35℃;
88%
With potassium permanganate; sodium hydroxide for 7h;83%
Veratric acid
93-07-2

Veratric acid

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
With nitric acid; acetic acid at 90℃; under 11251.1 Torr; for 0.0833333h; Temperature; Pressure; Flow reactor;87.6%
With nitric acid In water at 60℃; for 6h; Cooling with ice;77%
With nitric acid at 60℃; for 6.5h; Cooling with ice;77%
3-amino-4,5-dimethoxy-2-nitro-benzoic acid

3-amino-4,5-dimethoxy-2-nitro-benzoic acid

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

1-(4,5-dimethoxy-2-nitro-benzyl)-3,4-dihydro-isoquinoline

1-(4,5-dimethoxy-2-nitro-benzyl)-3,4-dihydro-isoquinoline

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Oxydation;
Veratric acid
93-07-2

Veratric acid

A

3,4-dimethoxynitrobenzene
709-09-1

3,4-dimethoxynitrobenzene

B

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
With nitric acid
2-(4,5-dimethoxy-2-nitro-phenyl)-3,5,7-trimethoxy-chromen-4-one
861571-93-9

2-(4,5-dimethoxy-2-nitro-phenyl)-3,5,7-trimethoxy-chromen-4-one

permanganate solution

permanganate solution

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

2-(4,5-dimethoxy-2-nitro-phenyl)-3-hydroxy-7-methoxy-chroman-5,8-quinone

2-(4,5-dimethoxy-2-nitro-phenyl)-3-hydroxy-7-methoxy-chroman-5,8-quinone

potassium permanganate

potassium permanganate

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

nitric acid
7697-37-2

nitric acid

Veratric acid
93-07-2

Veratric acid

A

3,4-dimethoxynitrobenzene
709-09-1

3,4-dimethoxynitrobenzene

B

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

diazotized 6-nitro-5-amino-3.4-dimethoxy-benzoic acid

diazotized 6-nitro-5-amino-3.4-dimethoxy-benzoic acid

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
With ethanol
nitrocatechonetrimethyl ether

nitrocatechonetrimethyl ether

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
With potassium permanganate
nitropapaverine iodomethylate

nitropapaverine iodomethylate

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
With potassium permanganate; water
14-nitro-N-methylpapaverinium iodide
16620-92-1

14-nitro-N-methylpapaverinium iodide

aqueous potassium permanganate

aqueous potassium permanganate

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
at 100℃;
(4,5-dimethoxy-2-methyl-3-nitro-phenyl)-hydrazine
861363-56-6

(4,5-dimethoxy-2-methyl-3-nitro-phenyl)-hydrazine

copper(II) sulfate
7758-99-8

copper(II) sulfate

acetic acid
64-19-7

acetic acid

A

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

B

3,4-Dimethoxy-2-nitro-benzoic acid
79025-28-8

3,4-Dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Oxydation des entstandenen Oels mit Permanganat;
methyl 4,5-dimethoxy-2-nitrobenzoate
26791-93-5

methyl 4,5-dimethoxy-2-nitrobenzoate

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
With sodium hydroxide In tetrahydrofuran
With sodium hydroxide In methanol
Stage #1: methyl 4,5-dimethoxy-2-nitrobenzoate With potassium hydroxide; water at 0 - 70℃; Heating / reflux;
Stage #2: With acetic acid In water at 20℃; pH=6.6;
4-hydroxy-3-methoxybenzoic acid methyl ester
3943-74-6

4-hydroxy-3-methoxybenzoic acid methyl ester

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: K2CO3 / acetone / Heating
2: HNO3; acetic acid / 50 - 60 °C
3: NaOH / tetrahydrofuran
View Scheme
3-methoxy-4-hydroxybenzoic acid
121-34-6

3-methoxy-4-hydroxybenzoic acid

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: H2SO4 / Heating
2: K2CO3 / acetone / Heating
3: HNO3; acetic acid / 50 - 60 °C
4: NaOH / tetrahydrofuran
View Scheme
methyl 3,4-dimethoxybenzoate
2150-38-1

methyl 3,4-dimethoxybenzoate

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: HNO3; acetic acid / 50 - 60 °C
2: NaOH / tetrahydrofuran
View Scheme
vanillin
121-33-5

vanillin

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
3: KMnO4
View Scheme
3,4-dimethoxy-benzaldehyde
120-14-9

3,4-dimethoxy-benzaldehyde

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: KMnO4
View Scheme
Multi-step reaction with 2 steps
1: nitric acid / 5 - 10 °C
2: KOH-solution; KMnO4
View Scheme
Multi-step reaction with 2 steps
1: nitric acid / 1 h / 20 - 25 °C
2: sodium hydroxide; potassium permanganate / 7 h
View Scheme
1,2-dimethoxy-4-(2-propenyl)benzene
93-15-2

1,2-dimethoxy-4-(2-propenyl)benzene

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: water; KMnO4 / 80 - 90 °C
2: nitric acid
View Scheme
(3,4-dimethoxyphenyl)methanol
93-03-8

(3,4-dimethoxyphenyl)methanol

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: acetic anhydride; nitric acid / 6 h / 0 - 20 °C
2: potassium permanganate; copper(ll) sulfate pentahydrate; potassium hydroxide / benzene / 10 h / Reflux
View Scheme
6-nitroveratryl alcohol
1016-58-6

6-nitroveratryl alcohol

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Conditions
ConditionsYield
With potassium permanganate; copper(ll) sulfate pentahydrate; potassium hydroxide In benzene for 10h; Reflux;13 g
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

4,5-dimethoxy-2-nitrobenzoyl chloride
29568-78-3

4,5-dimethoxy-2-nitrobenzoyl chloride

Conditions
ConditionsYield
With thionyl chloride In toluene for 3h; Heating;100%
With phosphorus pentachloride
With thionyl chloride; chloroform
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

2-(4-aminophenyl)-2-methylpropionitrile
115279-57-7

2-(4-aminophenyl)-2-methylpropionitrile

N-[4-(cyano-dimethyl-methyl)-phenyl]-4,5-dimethoxy-2-nitro-benzamide
1067193-04-7

N-[4-(cyano-dimethyl-methyl)-phenyl]-4,5-dimethoxy-2-nitro-benzamide

Conditions
ConditionsYield
Stage #1: 4,5-dimethoxy-2-nitro-benzoic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 1h;
Stage #2: 2-(4-aminophenyl)-2-methylpropionitrile With triethylamine In dichloromethane at 20℃;
100%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

3,4-dimethoxynitrobenzene
709-09-1

3,4-dimethoxynitrobenzene

Conditions
ConditionsYield
With silver carbonate In dimethyl sulfoxide at 120℃; for 16h;100%
With copper(l) iodide; triethylamine In dimethyl sulfoxide at 140℃; under 760.051 Torr; for 20h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; Schlenk technique;95%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

potassium 2-nitro-4,5-dimethoxybenzoate
1444018-10-3

potassium 2-nitro-4,5-dimethoxybenzoate

Conditions
ConditionsYield
With potassium tert-butylate In ethanol at 20℃; for 3h; Inert atmosphere;100%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

2-nitro-4-methoxy-5-hydroxybenzoic acid
31839-20-0

2-nitro-4-methoxy-5-hydroxybenzoic acid

Conditions
ConditionsYield
Stage #1: 4,5-dimethoxy-2-nitro-benzoic acid With sodium hydroxide; water at 100℃; for 3h;
Stage #2: With hydrogenchloride In water at 0℃; pH=< 2;
99%
With water; sodium hydroxide at 100℃; for 3h; Inert atmosphere;99%
With water; sodium hydroxide at 100℃; for 6h;97.6%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

2-Amino-4,5-dimethoxybenzoic acid
5653-40-7

2-Amino-4,5-dimethoxybenzoic acid

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 7600.51 Torr; for 6h;97%
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 24h;92%
With hydrazine hydrate In ethanol at 60℃; for 5h; Sealed tube; Green chemistry; chemoselective reaction;87%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

2,2,2,-trichloroethoxycarbonyl azide

2,2,2,-trichloroethoxycarbonyl azide

2,2,2-trichloroethyl (4,5-dimethoxy-2-nitrophenyl)carbamate

2,2,2-trichloroethyl (4,5-dimethoxy-2-nitrophenyl)carbamate

Conditions
ConditionsYield
With dmap; copper diacetate In acetonitrile at 100℃; for 6h; Schlenk technique; Sealed tube; Inert atmosphere;94%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

N,N-dimethyl-formamide
68-12-2, 33513-42-7

N,N-dimethyl-formamide

N,N-dimethyl-4,5-dimethoxy-2-nitrobenzamide
349411-81-0

N,N-dimethyl-4,5-dimethoxy-2-nitrobenzamide

Conditions
ConditionsYield
With trichlorophosphate at 120℃; for 1h; Sealed tube;93%
With trichlorophosphate at 120℃; for 1h;93%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

4,5-dimethoxy-2-nitrobenzamide
4959-60-8

4,5-dimethoxy-2-nitrobenzamide

Conditions
ConditionsYield
Stage #1: 4,5-dimethoxy-2-nitro-benzoic acid With thionyl chloride for 0.833333h; Heating;
Stage #2: With ammonium hydroxide
88.5%
Stage #1: 4,5-dimethoxy-2-nitro-benzoic acid With triethylamine; Diphenylphosphinic chloride In chloroform
Stage #2: With ammonia
Multi-step reaction with 2 steps
1: SOCl2
2: NH4OH
View Scheme
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

α-bromoacetophenone
70-11-1

α-bromoacetophenone

4,5-dimethoxy-2-nitro-benzoic acid 2-oxo-2-phenyl-ethyl ester

4,5-dimethoxy-2-nitro-benzoic acid 2-oxo-2-phenyl-ethyl ester

Conditions
ConditionsYield
With triethylamine In acetone for 1.5h;86%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

tetraethylammonium hydroxide
77-98-5

tetraethylammonium hydroxide

tetraethylammonium 4,5-dimethoxy-2-nitrobenzoate

tetraethylammonium 4,5-dimethoxy-2-nitrobenzoate

Conditions
ConditionsYield
In methanol; water at 20℃;86%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

(2S,4R)-4-hydroxy-2-proline methyl ester 4-toluenesulfonate

(2S,4R)-4-hydroxy-2-proline methyl ester 4-toluenesulfonate

1-(4,5-dimethoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid methyl ester
54431-30-0

1-(4,5-dimethoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid methyl ester

Conditions
ConditionsYield
Stage #1: 4,5-dimethoxy-2-nitro-benzoic acid With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 16h;
Stage #2: (2S,4R)-4-hydroxy-2-proline methyl ester 4-toluenesulfonate With triethylamine In dichloromethane at -20 - 20℃; for 16h;
85%
With oxalyl dichloride; TEA In dichloromethane; N,N-dimethyl-formamide at 20℃;57%
styrene
100-42-5

styrene

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

4,5-dimethoxy-2-nitrostilbene

4,5-dimethoxy-2-nitrostilbene

Conditions
ConditionsYield
With silver carbonate; palladium(II) trifluoroacetate In dimethyl sulfoxide; N,N-dimethyl-formamide at 120℃; for 3h; Heck olefination;85%
oxalyl dichloride
79-37-8

oxalyl dichloride

(2S)(4R)-N-[4-benzyloxy-5-methoxy-2-(2',2',2'-trichloroethoxy)carbonyl]-2-(tert-butyldimethylsilyloxymethyl) -4-hydroxypyrrolidine

(2S)(4R)-N-[4-benzyloxy-5-methoxy-2-(2',2',2'-trichloroethoxy)carbonyl]-2-(tert-butyldimethylsilyloxymethyl) -4-hydroxypyrrolidine

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

N-(4,5-dimethoxy-2-nitrobenzoyl)hydroxyproline Methyl Ester

N-(4,5-dimethoxy-2-nitrobenzoyl)hydroxyproline Methyl Ester

Conditions
ConditionsYield
With triethanolamine; N,N-dimethyl-formamide In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran85%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

Diphenyliodonium triflate
66003-76-7

Diphenyliodonium triflate

4,5-dimethoxy-2-nitrobiphenyl
92200-31-2

4,5-dimethoxy-2-nitrobiphenyl

Conditions
ConditionsYield
With silver carbonate; bis[2-(diphenylphosphino)phenyl] ether; palladium dichloride In dimethyl sulfoxide at 150℃; for 1h;85%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

1-chloro-4,5-dimethoxy-2-nitrobenzene
3899-65-8

1-chloro-4,5-dimethoxy-2-nitrobenzene

Conditions
ConditionsYield
With oxygen; silver carbonate; potassium hydroxide; copper dichloride In dimethyl sulfoxide; N,N-dimethyl-formamide at 130 - 140℃;85%
With copper(l) iodide; oxygen; copper(l) chloride In dimethyl sulfoxide at 160℃; under 760.051 Torr; for 30h; Schlenk technique; Sealed tube;65%
With 2.9-dimethyl-1,10-phenanthroline; oxygen; copper (I) acetate; silver sulfate; sodium chloride In dimethyl sulfoxide at 160℃; for 24h; Schlenk technique;52%
With 2.9-dimethyl-1,10-phenanthroline; oxygen; copper diacetate; silver sulfate; sodium chloride In dimethyl sulfoxide at 160℃; under 760.051 Torr; for 20h; Schlenk technique;52%
iodobenzene
591-50-4

iodobenzene

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

4,5-dimethoxy-2-nitrobiphenyl
92200-31-2

4,5-dimethoxy-2-nitrobiphenyl

Conditions
ConditionsYield
With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; N,N-dimethyl-aniline; silver carbonate; palladium dichloride at 150℃; for 2h;82%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

allyl alcohol
107-18-6

allyl alcohol

allyl 4,5-dimethoxy-2-nitrobenzoate

allyl 4,5-dimethoxy-2-nitrobenzoate

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; Steglich Esterification;82%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

3-hydroxy-2-methyl-1-propene
513-42-8

3-hydroxy-2-methyl-1-propene

2-methylallyl 4,5-dimethoxy-2-nitrobenzoate
1286732-04-4

2-methylallyl 4,5-dimethoxy-2-nitrobenzoate

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; Steglich Esterification;82%
2-bromobenzoic acid methyl ester
610-94-6

2-bromobenzoic acid methyl ester

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

2,3-dimethoxydibenzopyran-6-one
108012-00-6

2,3-dimethoxydibenzopyran-6-one

Conditions
ConditionsYield
With palladium(II) acetylacetonate; potassium carbonate; bis[2-(diphenylphosphino)phenyl] ether; copper(l) chloride In 1-methyl-pyrrolidin-2-one at 165℃; for 16h; Inert atmosphere; Molecular sieve; chemoselective reaction;81%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

dioctyltin(IV) oxide
870-08-6

dioctyltin(IV) oxide

n-Oct2Sn(4,5-dimethoxy-2-nitrobenzoate)2
1229818-23-8

n-Oct2Sn(4,5-dimethoxy-2-nitrobenzoate)2

Conditions
ConditionsYield
In toluene byproducts: H2O; Stoich. amounts of HL and n-Oct2SO were mixed in toluene, reflux for 6-7h, H2O was removed using a Dean-Stark apparatus; Toluene was evapd. under reduced pressure, mass was crystd. from CHCl3:acetone (1:1); elem. anal.;80%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

tributyltin chloride
1461-22-9

tributyltin chloride

n-Bu3Sn(4,5-dimethoxy-2-nitrobenzoate)
1229818-10-3

n-Bu3Sn(4,5-dimethoxy-2-nitrobenzoate)

Conditions
ConditionsYield
With Et3N In chloroform byproducts: Et3NHCl; Et3N (1 mmol) was added to dissolved in solvent HL (1 mmol), mixt. was refluxed 30 min, 1 mmol n-Bu3SnCl was added, solution was refluxed for 4-7 h, mixt. was kept at 25°C overnight; Et3NHCl was filtered off, solvent was evapd. under redused pressure, mass was crystd. from CHCL3:n-hexane (1:1); elem. anal;80%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

triphenyltin chloride
639-58-7

triphenyltin chloride

Ph3Sn(4,5-dimethoxy-2-nitrobenzoate)
1229818-12-5

Ph3Sn(4,5-dimethoxy-2-nitrobenzoate)

Conditions
ConditionsYield
With Et3N In chloroform byproducts: Et3NHCl; Et3N (1 mmol) was added to dissolved in solvent HL (1 mmol), mixt. was refluxed 30 min, 1 mmol n-Bu3SnCl was added, solution was refluxed for 4-7 h, mixt. was kept at 25°C overnight.; Et3NHCl was filtered off, solvent was evapd. under redused pressure, mass was crystd. from CHCl3:n-hexane (1:1); elem. anal;80%
4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

4,4',5,5'-tetramethoxy-2,2'-dinitro-1,1'-biphenyl
22296-40-8

4,4',5,5'-tetramethoxy-2,2'-dinitro-1,1'-biphenyl

Conditions
ConditionsYield
With triphenylphosphine; silver carbonate; palladium dichloride In dimethyl sulfoxide at 130℃; for 6h; Inert atmosphere;80%
(E)-p-methoxy-cinnamyl alcohol
53484-50-7

(E)-p-methoxy-cinnamyl alcohol

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

4-methoxycinnamyl 4,5-dimethoxy-2-nitrobenzoate
1620682-50-9

4-methoxycinnamyl 4,5-dimethoxy-2-nitrobenzoate

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; Steglich Esterification;80%
(2S,4R)-2-t-butyldimethylsilyloxymethyl-4-oxyacetylpyrrolidine
864755-03-3

(2S,4R)-2-t-butyldimethylsilyloxymethyl-4-oxyacetylpyrrolidine

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

(2S)(4R)-N-(4,5-dimethoxy-2-nitrobenzoyl)-2-(tert-butyldimethylsilyloxymethyl)-4-oxyacetylpyrrolidine
864755-12-4

(2S)(4R)-N-(4,5-dimethoxy-2-nitrobenzoyl)-2-(tert-butyldimethylsilyloxymethyl)-4-oxyacetylpyrrolidine

Conditions
ConditionsYield
Stage #1: 4,5-dimethoxy-2-nitro-benzoic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In DMF (N,N-dimethyl-formamide); dichloromethane at 0 - 20℃; for 1h;
Stage #2: (2S,4R)-2-t-butyldimethylsilyloxymethyl-4-oxyacetylpyrrolidine In dichloromethane at 20 - 55℃; for 18h;
79.9%
para-iodoanisole
696-62-8

para-iodoanisole

4,5-dimethoxy-2-nitro-benzoic acid
4998-07-6

4,5-dimethoxy-2-nitro-benzoic acid

4',4,5-trimethoxy-2-nitrobiphenyl

4',4,5-trimethoxy-2-nitrobiphenyl

Conditions
ConditionsYield
With triphenyl-arsane; silver carbonate; palladium dichloride In dimethyl sulfoxide at 150℃; for 6h;79%
With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; N,N-dimethyl-aniline; silver carbonate; palladium dichloride at 150℃; for 2h;72%

4998-07-6Relevant articles and documents

Goering et al.

, p. 1533 (1975)

Design, synthesis and biological evaluation of novel N-sulfonylamidine-based derivatives as c-Met inhibitors via Cu-catalyzed three-component reaction

Fang, Sen-Biao,Li, Hui-Jing,Nan, Xiang,Wu, Rui,Wu, Yan-Chao,Zhang, Jing,Zhang, Zhi-Zhou

, (2020/06/04)

In our continuing efforts to develop novel c-Met inhibitors as potential anticancer candidates, a series of new N-sulfonylamidine derivatives were designed, synthesized via Cu-catalyzed multicomponent reaction (MCR) as the key step, and evaluated for their in vitro biological activities against c-Met kinase and four cancer cell lines (A549, HT-29, MKN-45 and MDA-MB-231). Most of the target compounds showed moderate to significant potency at both the enzyme-based and cell-based assay and possessed selectivity for A549 and HT-29 cancer cell lines. The preliminary SAR studies demonstrated that compound 26af (c-Met IC50 = 2.89 nM) was the most promising compound compared with the positive foretinib, which exhibited the remarkable antiproliferative activities, with IC50 values ranging from 0.28 to 0.72 μM. Mechanistic studies of 26af showed the anticancer activity was closely related to the blocking phosphorylation of c-Met, leading to cell cycle arresting at G2/M phase and apoptosis of A549 cells by a concentration-dependent manner. The promising compound 26af was further identified as a relatively selective inhibitor of c-Met kinase, which also possessed an acceptable safety profile and favorable pharmacokinetic properties in BALB/c mouse. The favorable drug-likeness of 26af suggested that N-sulfonylamidines may be used as a promising scaffold for antitumor drug development. Additionally, the docking study and molecular dynamics simulations of 26af revealed a common mode of interaction with the binding site of c-Met. These positive results indicated that compound 26af is a potential anti-cancer candidate for clinical trials, and deserves further development as a selective c-Met inhibitor.

A 3, 4 - dihydro -7 - methoxy -4 - [...] -6 - ethoxylate ester preparation method (by machine translation)

-

Paragraph 0070-0072, (2019/05/16)

The present invention relates to organic chemical and medical technology field, in particular to a 3, 4 - dihydro - 7 - methoxy - 4 - [...] - 6 - ethoxylate ester preparation method. The present invention provides a gefitinib 3, 4 - dihydro - 7 - methoxy - 4 - [...] - 6 - ethoxylate ester preparation method comprises the following steps: nitration reaction, oxidation reaction, selective demethylation reaction, reduction reaction, a cyclization reaction, phenolic hydroxyl acetylation reaction. Preparation method provided by the invention can at the same time reducing the cost, it is easy for the refined purification, easy preparation and control of related impurities, the overall preparation process routes are greatly optimized, is suitable for industrial scale production. (by machine translation)

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