methyl 4-hydroxy-2-methylquinoline-6-carboxylate

• ChemBase编号: 119864
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: c12c(nc(cc2O)C)ccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(O)cc(n2)C
• InChI: InChI=1S/C12H11NO3/c1-7-5-11(14)9-6-8(12(15)16-2)3-4-10(9)13-7/h3-6H,1-2H3,(H,13,14)
• InChIKey: CYEOHPNHZLBIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-2-methylquinoline-6-carboxylate
• IUPAC传统名: methyl 4-hydroxy-2-methylquinoline-6-carboxylate
• 别名: methyl 4-hydroxy-2-methylquinoline-6-carboxylate

登记号

• PubChem SID: 162108191
• PubChem CID: 650576

理论计算性质

• Acid pKa: 10.1142845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9612517
• LogD (pH = 7.4): 1.9613469
• Log P: 1.9621823
• 摩尔折射率: 58.577 cm^3
• 极化性: 23.726469 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