ethyl 4-hydroxy-2-methylquinoline-6-carboxylate

• ChemBase编号: 816098
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: c1cc2c(cc1C(=O)OCC)c(cc(n2)C)O
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(O)cc(n2)C
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)9-4-5-11-10(7-9)12(15)6-8(2)14-11/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: ZBJWZYUUWDUKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2-methylquinoline-6-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-methylquinoline-6-carboxylate
• 别名: 4-HYDROXY-2-METHYLQUINOLINE-6-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 300590-94-7

理论计算性质

• Acid pKa: 10.11249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3180606
• LogD (pH = 7.4): 2.3181515
• Log P: 2.3189902
• 摩尔折射率: 63.3256 cm^3
• 极化性: 25.569075 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%