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

• ChemBase编号: 165228
• 分子式: C22H17N3O4
• 平均质量: 387.38808
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl 2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-nitrobenzoate
• IUPAC传统名: methyl 2-({[4-(2-cyanophenyl)phenyl]methyl}amino)-3-nitrobenzoate
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 11.004797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.2672787
• LogD (pH = 7.4): 5.267177
• Log P: 5.2672796
• 摩尔折射率: 110.068 cm^3
• 极化性: 41.95324 Å^3
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C988320

Intermediate in the synthesis of nonpeptide angiotensin II receptor antagonists.

参考文献

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