3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid

• ChemBase编号: 311216
• 分子式: C15H14ClNO3
• 平均质量: 291.72956
• 单一同位素质量: 291.06622099
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)C/C=C(\Cl)/C)O
• Canonical SMILES: C/C(=C/Cc1c(C)nc2c(c1O)cc(cc2)C(=O)O)/Cl
• InChI: InChI=1S/C15H14ClNO3/c1-8(16)3-5-11-9(2)17-13-6-4-10(15(19)20)7-12(13)14(11)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20)/b8-3-
• InChIKey: KGYOYHPBTMZDKD-BAQGIRSFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid
• IUPAC传统名: 3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid
• 别名: 3-[(2Z)-3-chlorobut-2-en-1-yl]-4-hydroxy-2-methylquinoline-6-carboxylic acid

登记号

• CAS号: 36164-35-9
• MDL号: MFCD01827569

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2488217
• LogD (pH = 7.4): -0.22347121
• Log P: 2.7677898
• 摩尔折射率: 78.7159 cm^3
• 极化性: 30.582869 Å^3
• 极化表面积: 70.42 Å^2