Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate

Base Information

• Chemical Name: Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate
• CAS No.: 139481-28-0
• Molecular Formula: C22H17N3O4
• Molecular Weight: 387.395
• Hs Code.: 2926909090
• European Community (EC) Number: 604-135-1
• DSSTox Substance ID: DTXSID00576391
• Wikidata: Q72457969
• Mol file: 139481-28-0.mol

Synonyms:139481-28-0;Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate;2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic Acid Methyl Ester;methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-nitrobenzoate;benzoic acid, 2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-methyl ester;Methyl 2-[[(2'-Cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate;ZIRAEAZVSCADHC-UHFFFAOYSA-N;C22H17N3O4;SCHEMBL2598198;DTXSID00576391;BCP12903;MFCD09029084;AKOS015912152;DS-4301;Benzoicacid, 2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-methylester;AC-26430;CS-0150896;C72573;A886001;methyl 2-[[(2'-cyano-biphenyl-4-yl)methyl]amino]-3-nitro-benzoate;methyl 2-[N-(2'-cyanobiphenyl-4-yl)methylamino]-3-nitrobenzoate;methyl 2[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate;Methyl 2-{[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino}-3-nitrobenzoate;Benzoic acid,2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-,methyl ester

Chemical Property of Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate

Chemical Property:

• Boiling Point: 595.483 °C at 760 mmHg
• PKA: -2.55±0.10(Predicted)
• Flash Point: 313.937 °C
• PSA: 107.94000
• Density: 1.339 g/cm³
• LogP: 5.12838
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 387.12190603
• Heavy Atom Count: 29
• Complexity: 617

Purity/Quality:

99%, ^*data from raw suppliers

2-[[(2''-Cyano[1,1''-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NCC2=CC=C(C=C2)C3=CC=CC=C3C#N
• Uses: Intermediate in the synthesis of nonpeptide angiotensin II receptor antagonists. Candesartan (C175575) impurity. Candesartan Cilexetil (C175580) impurity. Intermediate in the synthesis of nonpeptide angiotensin II receptor antagonists.

Technology Process of Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate

There total 10 articles about Methyl 2-(((2'-cyano-[1,1'-biphenyl]-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: 77.0%

methyl 2-amino>-3-nitrobenzoate (139481-38-2) → methyl 2-<<2'-cyanobiphenyl-4-yl)methyl>amino>-3-nitrobenzoate (139481-28-0)

Guidance literature:

With hydrogenchloride; In ethyl acetate; for 1h; Ambient temperature;

DOI:10.1021/jm00067a016

Reference yield:

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate (57113-90-3) + 4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile (114772-54-2) → methyl 2-<<2'-cyanobiphenyl-4-yl)methyl>amino>-3-nitrobenzoate (139481-28-0)

Guidance literature:

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate; 4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile; With tetrabutylammomium bromide; potassium carbonate; In toluene; at 80 - 85 ℃; for 12h;

With hydrogenchloride; In methanol; water; for 3h; Reflux;

Reference yield:

methyl 2-carboxy-3-nitrobenzoate (21606-04-2) → methyl 2-<<2'-cyanobiphenyl-4-yl)methyl>amino>-3-nitrobenzoate (139481-28-0)

Guidance literature:

Multi-step reaction with 5 steps

1: SOCl₂, DMF / toluene / 0.5 h / Heating

2: NaN₃ / acetone; H₂O / 1 h

3: 1.5 h / Heating

4: 85 percent / K₂CO₃ / acetonitrile / 4 h / Heating

5: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature

With hydrogenchloride; thionyl chloride; sodium azide; potassium carbonate; N,N-dimethyl-formamide; In water; ethyl acetate; acetone; toluene; acetonitrile;

DOI:10.1021/jm00067a016

upstream raw materials:

methyl 2-amino>-3-nitrobenzoate

methyl 2-carboxy-3-nitrobenzoate

acid chloride of 1-methylhydrogen-3-nitrophthalate

3-nitrophthalic acid

Downstream raw materials:

methyl 3-amino-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]benzoate

candesartan cilexetil

2-Ethoxy-1-[[2'-(N-triphenylmethyltetrazol-5-yl)-biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid

methyl 2-ethoxy-1-[[2’-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate

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