2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoic acid

• ChemBase编号: 312137
• 分子式: C14H14N2O2
• 平均质量: 242.27316
• 单一同位素质量: 242.1055277
• SMILES: c1(c(c(NCc2ncccc2)ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C14H14N2O2/c1-10-12(14(17)18)6-4-7-13(10)16-9-11-5-2-3-8-15-11/h2-8,16H,9H2,1H3,(H,17,18)
• InChIKey: HAUFZEHUDXFIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoic acid
• IUPAC传统名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoic acid
• 别名: 2-methyl-3-[(2-pyridinylmethyl)amino]benzoic acid

登记号

• CAS号: 881445-78-9
• MDL号: MFCD08068111

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2836411
• LogD (pH = 7.4): -0.47716653
• Log P: 1.786872
• 摩尔折射率: 70.4827 cm^3
• 极化性: 26.090317 Å^3
• 极化表面积: 62.22 Å^2