Methyl 4-[(cyanoacetyl)amino]benzoate

Base Information

• Chemical Name: Methyl 4-[(cyanoacetyl)amino]benzoate
• CAS No.: 107233-58-9
• Molecular Formula: C11H10N2O3
• Molecular Weight: 218.212
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID10399972
• Wikidata: Q82202770
• Mol file: 107233-58-9.mol

Synonyms:methyl 4-[(cyanoacetyl)amino]benzoate;107233-58-9;methyl 4-(2-cyanoacetamido)benzoate;methyl 4-[(2-cyanoacetyl)amino]benzoate;4-[(2-Cyanoacetyl)amino]benzoic acid methyl ester;DTXSID10399972;methyl4-(2-cyanoacetamido)benzoate;BBL015100;MFCD01345443;STK414901;AKOS003256091;BS-4256;CS-0312913

Chemical Property of Methyl 4-[(cyanoacetyl)amino]benzoate

Chemical Property:

• PSA: 79.19000
• LogP: 1.39838
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 218.06914219
• Heavy Atom Count: 16
• Complexity: 310

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-[(Cyanoacetyl)amino]benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)NC(=O)CC#N

Technology Process of Methyl 4-[(cyanoacetyl)amino]benzoate

There total 2 articles about Methyl 4-[(cyanoacetyl)amino]benzoate 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: 65.0%

cyanoacetic acid (372-09-8) + 4-methoxycarbonyl aniline (619-45-4) → methyl 4-(2-cyanoacetamido)benzoate (107233-58-9)

Guidance literature:

With dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 1h;

DOI:10.7554/eLife.54712

Reference yield:

cyanoacetic acid chloride (16130-58-8) + 4-methoxycarbonyl aniline (619-45-4) → methyl 4-(2-cyanoacetamido)benzoate (107233-58-9)

Guidance literature:

In dichloromethane; Heating;

DOI:10.1021/jm9604437

Reference yield: 85.0%

3,5-dichlorobenzoyl chloride (2905-62-6) + methyl 4-(2-cyanoacetamido)benzoate (107233-58-9) → methyl 4-(2-cyano-3-(3,5-dichlorophenyl)-3-hydroxyacrylamido)benzoate

Guidance literature:

methyl 4-(2-cyanoacetamido)benzoate; With sodium hydride; In tetrahydrofuran; paraffin oil; at 0 ℃; for 0.25h;

3,5-dichlorobenzoyl chloride; In tetrahydrofuran; paraffin oil; at 0 ℃; for 1h;

DOI:10.7554/eLife.54712

upstream raw materials:

cyanoacetic acid

4-methoxycarbonyl aniline

cyanoacetic acid chloride

Downstream raw materials:

4-[(Z)-2-Cyano-3-hydroxy-3-(4-trifluoromethyl-phenyl)-acryloylamino]-benzoic acid methyl ester

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