Ethyl-2-[[(2'-cyanobiphenyl-4-YL)methyl]amino]-3-nitrobenzoate

Base Information

• Chemical Name: Ethyl-2-[[(2'-cyanobiphenyl-4-YL)methyl]amino]-3-nitrobenzoate
• CAS No.: 136285-67-1
• Molecular Formula: C₂₃H₁₉N₃O₄
• Molecular Weight: 401.422
• Hs Code.: 2916399090
• European Community (EC) Number: 603-952-0
• DSSTox Substance ID: DTXSID20475918
• Wikidata: Q72473890
• Mol file: 136285-67-1.mol

Synonyms:136285-67-1;ETHYL-2-[[(2'-CYANOBIPHENYL-4-YL)METHYL]AMINO]-3-NITROBENZOATE;Ethyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate;ethyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-nitrobenzoate;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-[N-[(2'-Cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate;2-[[(2/'-Cyano[1,1/'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic acid ethyl ester;CHPMKOFPDCKNBG-UHFFFAOYSA-N;SCHEMBL3976878;DTXSID20475918;AMY37071;BCP13069;AKOS015889761;AC-27008;DS-13833;CS-0445295;FT-0643253;O11737;2,5,6-TRIMETHYL-3-ETHYLBENZOXAZOLIUMIODIDE;J-006828;ethyl 2-((2'-cyanobiphenyl-4-yl)methylamino)-3-nitrobenzoate;Ethyl 2-[(2'-cyanobiphenyl-4-yl)methyl]amino-3-nitrobenzoate;ethyl 2-[(2'cyanobiphenyl-4-yl]-methyl]amino-3-nitrobenzoate;Ethyl 2-{[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino}-3-nitrobenzoate;2-(((2'-cyano(1,1'-biphenyl)-4-yl)methyl)amino)-3-nitrobenzoic acid ethyl ester;Ethyl-2-[[(2 inverted exclamation marka-cyanobiphenyl-4-yl)amino]-3-nitrobenzoate

Chemical Property of Ethyl-2-[[(2'-cyanobiphenyl-4-YL)methyl]amino]-3-nitrobenzoate

Chemical Property:

• Appearance/Colour: white crystal powder
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.645
• Boiling Point: 602.887 °C at 760 mmHg
• PKA: -2.57±0.10(Predicted)
• Flash Point: 318.415 °C
• PSA: 107.94000
• Density: 1.314 g/cm³
• LogP: 5.51848
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 401.13755610
• Heavy Atom Count: 30
• Complexity: 632

Purity/Quality:

99% ^*data from raw suppliers

Ethyl2-[N-[(2''-Cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NCC2=CC=C(C=C2)C3=CC=CC=C3C#N
• Uses: Ethyl 2-[N-[(2''-Cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate is a useful reagent in synthesis of candesartan cilexitil.

Technology Process of Ethyl-2-[[(2'-cyanobiphenyl-4-YL)methyl]amino]-3-nitrobenzoate

There total 4 articles about Ethyl-2-[[(2'-cyanobiphenyl-4-YL)methyl]amino]-3-nitrobenzoate 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:

ethyl 2-carboxy-3-nitrobenzoate (16533-45-2) → ethyl 2-[(2'-cyanobiphenyl-4-yl)methyl]amino-3-nitrobenzoate (136285-67-1)

Guidance literature:

Multi-step reaction with 4 steps

1: thionyl chloride

2: sodium azide

3: sodium hydride

4: 1 h / 20 °C

With thionyl chloride; sodium azide; sodium hydride;

DOI:10.1080/00397911.2018.1554144

Reference yield:

3-nitro-phthalic acid-1-ethyl ester-2-chloride (136285-66-0) → ethyl 2-[(2'-cyanobiphenyl-4-yl)methyl]amino-3-nitrobenzoate (136285-67-1)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium azide

2: sodium hydride

3: 1 h / 20 °C

With sodium azide; sodium hydride;

DOI:10.1080/00397911.2018.1554144

Reference yield:

2-Amino-3-nitrobenzoic acid,ethyl ester (61063-11-4) → ethyl 2-[(2'-cyanobiphenyl-4-yl)methyl]amino-3-nitrobenzoate (136285-67-1)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydride

2: 1 h / 20 °C

With sodium hydride;

DOI:10.1080/00397911.2018.1554144

upstream raw materials:

ethyl 2-carboxy-3-nitrobenzoate

3-nitro-phthalic acid-1-ethyl ester-2-chloride

2-Amino-3-nitrobenzoic acid,ethyl ester

4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile

Refernces