2-[(3-formyl-6-methoxyquinolin-2-yl)sulfanyl]acetic acid

• ChemBase编号: 311827
• 分子式: C13H11NO4S
• 平均质量: 277.29574
• 单一同位素质量: 277.04087884
• SMILES: c1(nc2c(cc1C=O)cc(cc2)OC)SCC(=O)O
• Canonical SMILES: O=Cc1cc2cc(OC)ccc2nc1SCC(=O)O
• InChI: InChI=1S/C13H11NO4S/c1-18-10-2-3-11-8(5-10)4-9(6-15)13(14-11)19-7-12(16)17/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: VDHAXZSRBIEISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-formyl-6-methoxyquinolin-2-yl)sulfanyl]acetic acid
• IUPAC传统名: [(3-formyl-6-methoxyquinolin-2-yl)sulfanyl]acetic acid
• 别名: [(3-formyl-6-methoxyquinolin-2-yl)thio]acetic acid

登记号

• CAS号: 884497-65-8
• MDL号: MFCD05863714

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.050439548
• LogD (pH = 7.4): -1.3374957
• Log P: 1.8717569
• 摩尔折射率: 72.3311 cm^3
• 极化性: 28.621025 Å^3
• 极化表面积: 76.49 Å^2