methyl 2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-nitrobenzoate

• ChemBase ID: 165228
• Molecular Formular: C22H17N3O4
• Molecular Mass: 387.38808
• Monoisotopic Mass: 387.12190604
• SMILES: c1cc(c(c(c1)C(=O)OC)NCc1ccc(cc1)c1ccccc1C#N)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cccc(c1NCc1ccc(cc1)c1ccccc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C22H17N3O4/c1-29-22(26)19-7-4-8-20(25(27)28)21(19)24-14-15-9-11-16(12-10-15)18-6-3-2-5-17(18)13-23/h2-12,24H,14H2,1H3
• InChIKey: ZIRAEAZVSCADHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-nitrobenzoate
• Synonyms: Methyl 2-[[(2'-Cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate; 2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic Acid Methyl Ester; Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate

Database IDs

• CAS Number: 139481-28-0
• MDL Number: MFCD09029084
• PubChem SID: 162259361
• PubChem CID: 15654651

CALCULATED PROPERTIES

• Acid pKa: 11.004797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2672787
• LogD (pH = 7.4): 5.267177
• Log P: 5.2672796
• Molar Refractivity: 110.068 cm^3
• Polarizability: 41.95324 Å^3
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C988320

Intermediate in the synthesis of nonpeptide angiotensin II receptor antagonists.

REFERENCES

• Kubo, K. et al.; J. Med. Chem. 36, 2182 (1993)