1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl isobutyrate

Base Information

• Chemical Name: 1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl isobutyrate
• CAS No.: 194995-47-6
• Molecular Formula: C13H15NO7
• Molecular Weight: 297.265
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID00597768
• Nikkaji Number: J3.642.715I
• Mol file: 194995-47-6.mol

Synonyms:194995-47-6;1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl isobutyrate;1-[[(4-Nitrophenoxy)carbonyl]oxy]ethyl 2-methylpropanoate;1-(4-nitrophenoxy)carbonyloxyethyl 2-methylpropanoate;Propanoic acid, 2-methyl-, 1-[[(4-nitrophenoxy)carbonyl]oxy]ethyl ester;MFCD22571566;1-{[(4-nitrophenoxy)carbonyl]oxy}ethyl 2-methylpropanoate;1-[[(4-Nitrophenoxy)carbonyl]oxy]ethyl Isobutyrate;1-(((4-Nitrophenoxy)carbonyl)oxy)ethylisobutyrate;SCHEMBL2235530;DTXSID00597768;BYKGARIWNYRANY-UHFFFAOYSA-N;CS-B0942;AKOS016012165;CS-13442;SY034501;A911422;1-[(4-NITROPHENOXYCARBONYL)OXY]ETHYL 2-METHYLPROPANOATE

Chemical Property of 1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl isobutyrate

Chemical Property:

• Boiling Point: 412.3±45.0 °C(Predicted)
• PSA: 107.65000
• Density: 1.281±0.06 g/cm3(Predicted)
• LogP: 3.17860
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 297.08485182
• Heavy Atom Count: 21
• Complexity: 383

Purity/Quality:

98% ^*data from raw suppliers

1-(((4-Nitrophenoxy)carbonyl)oxy)ethylisobutyrate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OC(C)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl isobutyrate

There total 6 articles about 1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl isobutyrate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.0%

(1-chloroethyl)-(4-nitrophenyl)carbonate (101623-69-2) + mercuric dimethyl acetate (19348-33-5) → 1-[[(4-nitrophenoxy)carbonyl]oxy]-2-methylpropionic acid ethyl ester (194995-47-6)

Guidance literature:

With acetic acid; Heating;

DOI:10.1016/S0960-894X(97)00305-3

Reference yield: 75.0%

isobutyric Acid (79-31-2) + (1-chloroethyl)-(4-nitrophenyl)carbonate (101623-69-2) → 1-[[(4-nitrophenoxy)carbonyl]oxy]-2-methylpropionic acid ethyl ester (194995-47-6)

Guidance literature:

isobutyric Acid; With zinc(II) oxide; In toluene; at 105 ℃; for 1h;

(1-chloroethyl)-(4-nitrophenyl)carbonate; sodium iodide; In toluene; at 60 ℃; for 24h; Product distribution / selectivity;

Reference yield: 60.0%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + carbonochloridic acid 1-chloro-ethyl ester (50893-53-3) + isobutyric Acid (79-31-2) → 1-[[(4-nitrophenoxy)carbonyl]oxy]-2-methylpropionic acid ethyl ester (194995-47-6)

Guidance literature:

4-nitro-phenol; carbonochloridic acid 1-chloro-ethyl ester; With tributyl-amine; In toluene; at 20 ℃;

isobutyric Acid; With zinc(II) oxide; sodium iodide; In toluene; at 75 ℃; for 10h; Product distribution / selectivity;

upstream raw materials:

(1-chloroethyl)-(4-nitrophenyl)carbonate

mercuric dimethyl acetate

4-nitro-phenol

isobutyric Acid

Downstream raw materials:

gabapentin enacarbil

(2S)-5-({[1-(isobutyryloxy)ethoxy]carbonyl}amino)-2-{[1-(trans-4-methylcyclohexyl)-1H-imidazol-4-yl]methyl}valeric acid

(2S)-5-({[(1R)-1-(isobutyryloxy)ethoxy]carbonyl}amino)-2-{[1-(trans-4-methylcyclohexyl)-1H-imidazol-4-yl]methyl}valeric acid

Refernces

• 1、 -. "Pharmaceutical composition for the treatment or prevention of stroke and systemic embolism". Paragraph 0171; 0177-0179. . Retrieved 2016/11/17.
• 2、 -. "Prodrugs of GABA analogs, compositions and uses thereof". Page/Page column 44. . Retrieved 2010/11/24.