2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid

• ChemBase编号: 119984
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C12H11NO3/c1-8-6-11(14)9-4-2-3-5-10(9)13(8)7-12(15)16/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: CEQXGGVRQFFJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid
• IUPAC传统名: (2-methyl-4-oxoquinolin-1-yl)acetic acid
• 别名: 2-(2-methyl-4-oxoquinolin-1(4H)-yl)acetic acid; (2-methyl-4-oxo-1(4H)-quinolinyl)acetic acid

登记号

• MDL号: MFCD11557422
• PubChem SID: 162108247
• PubChem CID: 17604619

理论计算性质

• Acid pKa: 4.049623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0038842165
• LogD (pH = 7.4): -1.6640813
• Log P: 1.4659184
• 摩尔折射率: 61.1572 cm^3
• 极化性: 22.124157 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true