3-[(4-methylpyridin-2-yl)carbamoyl]propanoic acid

• ChemBase编号: 310843
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: N(c1nccc(c1)C)C(=O)CCC(=O)O
• Canonical SMILES: Cc1cc(NC(=O)CCC(=O)O)ncc1
• InChI: InChI=1S/C10H12N2O3/c1-7-4-5-11-8(6-7)12-9(13)2-3-10(14)15/h4-6H,2-3H2,1H3,(H,14,15)(H,11,12,13)
• InChIKey: AZQWEIGFMCBMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methylpyridin-2-yl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(4-methylpyridin-2-yl)carbamoyl]propanoic acid
• 别名: 4-[(4-methyl-2-pyridinyl)amino]-4-oxobutanoic acid

登记号

• CAS号: 186320-23-0
• MDL号: MFCD00030928

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7164713
• LogD (pH = 7.4): -2.1696684
• Log P: -0.41385213
• 摩尔折射率: 55.0121 cm^3
• 极化性: 20.33384 Å^3
• 极化表面积: 79.29 Å^2