136285-67-1

Basic information

• Product Name: 2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic acid ethyl ester
• Synonyms: 2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic acid ethyl ester;Ethyl-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate;Ethyl(2-ethoxy-1-benzimidazole)-7-carboxylate;Ethyl-2-[(2'-cyanobiphenyl-4-yl)Methyl aMino]-3-nitrobenzoate (C4);Ethyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate;Candesartan ester intermediate C4;Benzoic acid,2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-, ethyl ester
• CAS NO: 136285-67-1
• Molecular Formula: C23H19N3O4
• Molecular Weight: 401.41466
• EINECS: 1806241-263-5
• Product Categories: API intermediates
• Mol File: 136285-67-1.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 602.887 °C at 760 mmHg
• Flash Point: 318.415 °C
• Appearance: white crystal powder
• Density: 1.31
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.645
• Storage Temp.: Refrigerator
• Solubility: DMSO (Slightly), Methanol (Slightly)
• PKA: -2.57±0.10(Predicted)
• CAS DataBase Reference: 2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic acid ethyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic acid ethyl ester(136285-67-1)
• EPA Substance Registry System: 2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic acid ethyl ester(136285-67-1)

Safety Data

• Hazardous Substances Data: 136285-67-1(Hazardous Substances Data)

Usage

Chemical Properties

Yellow crystalline solid

Uses

Ethyl 2-[N-[(2''-Cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate is a useful reagent in synthesis of candesartan cilexitil.

InChI:InChI=1/C23H19N3O4/c1-2-30-23(27)20-8-5-9-21(26(28)29)22(20)25-15-16-10-12-17(13-11-16)19-7-4-3-6-18(19)14-24/h3-13,25H,2,15H2,1H3

Upstream product

• 114772-54-2 4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile 
• 61063-11-4 2-Amino-3-nitrobenzoic acid,ethyl ester 
• 136285-66-0 3-nitro-phthalic acid-1-ethyl ester-2-chloride 
• 16533-45-2 ethyl 2-carboxy-3-nitrobenzoate 

Relevant articles and documents

Synthesis, characterization of benzimidazole carboxamide derivatives as potent anaplastic lymphoma kinase inhibitor and antioxidant activity

Novel benzimidazole carboxamide derivatives have been synthesized and characterized by FTIR, NMR, and mass spectral analysis. The synthesized compounds 7a, 7d, and 7f showed excellent scavenging capacity against DPPH radical and the results are comparable with ascorbic acid. In-silico molecular docking studies exhibited compounds 7a, 7d, and 7f had a good affinity towards the active pocket and the results indicated the ability of potent and selective inhibition of anaplastic lymphoma kinase (ALK) receptor. The theoretical investigation of MEPs, HOMO, LUMO, and the energy gap of HOMO-LUMO were calculated by B3LYP/6-31G method and reactivity descriptors were also computed.