methyl 4-hydroxy-2-methylquinoline-3-carboxylate

• ChemBase编号: 815684
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: c1cc2c(cc1)c(c(c(n2)C)C(=O)OC)O
• Canonical SMILES: COC(=O)c1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C12H11NO3/c1-7-10(12(15)16-2)11(14)8-5-3-4-6-9(8)13-7/h3-6H,1-2H3,(H,13,14)
• InChIKey: XSWODDQKGOXFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-2-methylquinoline-3-carboxylate
• IUPAC传统名: methyl 4-hydroxy-2-methylquinoline-3-carboxylate
• 别名: methyl 4-hydroxy-2-methylquinoline-3-carboxylate

登记号

• CAS号: 50593-07-2

理论计算性质

• Acid pKa: 10.649265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6119406
• LogD (pH = 7.4): 2.6119359
• Log P: 2.6121824
• 摩尔折射率: 58.577 cm^3
• 极化性: 23.732395 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%