8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

• ChemBase编号: 306959
• 分子式: C11H11NO4
• 平均质量: 221.20934
• 单一同位素质量: 221.06880784
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)O
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-16-8-4-2-3-6-7(11(14)15)5-9(13)12-10(6)8/h2-4,7H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: PSFFRBNBXIMPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• IUPAC传统名: 8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid
• 别名: 8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

登记号

• CAS号: 959237-46-8
• MDL号: MFCD09864273

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2014706
• LogD (pH = 7.4): -2.71719
• Log P: 0.5816921
• 摩尔折射率: 56.889 cm^3
• 极化性: 21.265673 Å^3
• 极化表面积: 75.63 Å^2