2-[(3,4-dimethylphenyl)amino]-2-phenylacetic acid

• ChemBase编号: 310466
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: C(C(=O)O)(Nc1cc(c(cc1)C)C)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H17NO2/c1-11-8-9-14(10-12(11)2)17-15(16(18)19)13-6-4-3-5-7-13/h3-10,15,17H,1-2H3,(H,18,19)
• InChIKey: GNWPCRABGHIXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethylphenyl)amino]-2-phenylacetic acid
• IUPAC传统名: [(3,4-dimethylphenyl)amino](phenyl)acetic acid
• 别名: [(3,4-dimethylphenyl)amino](phenyl)acetic acid

登记号

• CAS号: 725252-91-5
• MDL号: MFCD04116966

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7761111
• LogD (pH = 7.4): 1.0680996
• Log P: 3.8872795
• 摩尔折射率: 76.7767 cm^3
• 极化性: 28.781544 Å^3
• 极化表面积: 49.33 Å^2