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| CAS No.: | 138-41-0 |
|---|---|
| Name: | Carzenide |
| Article Data: | 37 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H7NO4S |
| Molecular Weight: | 201.203 |
| Synonyms: | Benzoicacid, p-sulfamoyl- (6CI,7CI,8CI);Benzoic acid, p-sulfamyl- (4CI);4-Carboxybenzenesulfonamide;Benzoic acid p-sulfamide;Dirnate;NSC 22976;NSC 683540;p-Aminobenzoic acid sulfamide;p-Carboxybenzenesulfonamide;p-Sulfamoylbenzoic acid;p-Sulfonamidobenzoic acid; |
| EINECS: | 205-327-4 |
| Density: | 1.536 g/cm3 |
| Melting Point: | 285-295 °C(lit.) |
| Boiling Point: | 449 °C at 760 mmHg |
| Flash Point: | 225.4 °C |
| Solubility: | 453 mg/L (25 ºC) |
| Appearance: | White powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 22-24/25-36/37/39-26 |
| PSA: | 105.84000 |
| LogP: | 1.81330 |
- 144851-82-1METHYL2-AMINO-3-FLUOROBENZOATE
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 17202-49-2
p-carboxybenzenesulfonyl azide
- 138-41-0
4-(aminosulfonyl)-benzoic acid
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; cetyltrimethylammonim bromide; cobalt(II) chloride In water at 25℃; for 0.166667h; Reduction; | 97% |
| With ethyl acetoacetate; triethylamine In acetonitrile |
| Conditions | Yield |
|---|---|
| With oxygen; cobalt(II) acetate; 3,5-dinitro-N-hydroxy-N-methylbenzamide; acetic acid at 100℃; under 760.051 Torr; for 10h; Temperature; Reagent/catalyst; | 94.05% |
| With sodium hydroxide; potassium permanganate In water at 70 - 90℃; for 2h; | 90% |
| Stage #1: toluene-4-sulfonamide With potassium permanganate In water for 12h; Reflux; Stage #2: With sulfuric acid In water at 0℃; | 66% |
- 138-41-0
4-(aminosulfonyl)-benzoic acid
| Conditions | Yield |
|---|---|
| With gadolinium(III) oxide; 2-methyl-4-hydroxy-3,6-dimethyloltoluene; acetylacetone at 50 - 78℃; for 1.83333h; Temperature; | 94% |
| Conditions | Yield |
|---|---|
| With sodium metabisulfite; sodium azide; tetrabutylammomium bromide; triphenylphosphine In water; acetonitrile at 80℃; for 12h; Inert atmosphere; | 60% |
| With sodium metabisulfite; sodium azide; tetrabutylammomium bromide; triphenylphosphine In water; acetonitrile at 80℃; for 4h; Inert atmosphere; Schlenk technique; | 60% |
- 10130-89-9
p-carboxyphenylsulfonyl chloride
- 138-41-0
4-(aminosulfonyl)-benzoic acid
| Conditions | Yield |
|---|---|
| With ammonia In methanol at -5℃; | 53% |
| With ammonia | |
| Multi-step reaction with 2 steps 1: NaN3 / acetone; H2O 2: 3-oxo-butanoic acid ethyl ester, Et3N / acetonitrile View Scheme | |
| With hydrogenchloride; ammonium hydroxide |
- 3240-35-5
4-formyl-benzenesulfonamide
A
- 138-41-0
4-(aminosulfonyl)-benzoic acid
B
- 67472-44-0
4-(hydroxymethyl)benzenesulfonamide
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
| Conditions | Yield |
|---|---|
| With n-butyllithium; diethyl ether anschliessend mit Kohlendixid; |
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride und Erhitzen des Reaktionsprodukts mit wss.Ammoniumpolysulfid in Dioxan; |
- 6435-78-5
N-tosylpyrrolidine
- 7732-18-5
water
A
- 110-15-6
succinic acid
B
- 138-41-0
4-(aminosulfonyl)-benzoic acid
| Conditions | Yield |
|---|---|
| Erhitzen; |
- 3240-35-5
4-formyl-benzenesulfonamide
A
- 138-41-0
4-(aminosulfonyl)-benzoic acid
B
- 67472-44-0
4-(hydroxymethyl)benzenesulfonamide
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Consensus Reports
Specification
The Benzoic acid,4-(aminosulfonyl)-, with the CAS registry number 138-41-0, is also known as 4-Carboxybenzenesulfonamide. Its EINECS number is 205-327-4. This chemical's molecular formula is C7H7NO4S and molecular weight is 201.21. What's more, its systematic name is 4-sulfamoylbenzoic acid. Its classification code is Drug / Therapeutic Agent. It is used as an organic intermediate and in synthetizing pharmaceuticals.
Physical properties of Benzoic acid,4-(aminosulfonyl)- are: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.38; (4)ACD/LogD (pH 7.4): -2.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 45.46 cm3; (15)Molar Volume: 130.9 cm3; (16)Polarizability: 18.02×10-24cm3; (17)Surface Tension: 66.2 dyne/cm; (18)Density: 1.536 g/cm3; (19)Flash Point: 225.4 °C; (20)Enthalpy of Vaporization: 74.57 kJ/mol; (21)Boiling Point: 449 °C at 760 mmHg; (22)Vapour Pressure: 7.56E-09 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-chlorosulfonyl-benzoic acid at the temperature of -5 °C. This reaction will need reagent ammonia and solvent methanol. The yield is about 53%.
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Uses of Benzoic acid,4-(aminosulfonyl)-: it can be used to produce 4-sulfamoyl-benzoic acid 2,5-dioxo-pyrrolidin-1-yl ester. It will need reagent dicyclohexylcarbodiimide and solvent dimethylformamide. The yield is about 80%.
-(1).jpeg)
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. You should not breathe dust. When using it, you must avoid contact with eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N)c1ccc(C(=O)O)cc1
(2)Std. InChI: InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
(3)Std. InChIKey: UCAGLBKTLXCODC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 1gm/kg (1000mg/kg) | Journal of Medicinal Chemistry. Vol. 8, Pg. 548, 1965. | |
| rat | LD50 | intraperitoneal | 350mg/kg (350mg/kg) | Pharmazie. Vol. 38, Pg. 102, 1983. |