ethyl 2-hydroxyquinoline-3-carboxylate

• ChemBase编号: 90713
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: n1c(c(cc2ccccc12)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cc2ccccc2nc1O
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)13-11(9)14/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: POZIHPKRJFLANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-hydroxyquinoline-3-carboxylate
• IUPAC传统名: ethyl 2-hydroxyquinoline-3-carboxylate
• 别名: 3-(Ethoxycarbonyl)-2-hydroxyquinoline; Ethyl 2-hydroxyquinoline-3-carboxylate

登记号

• PubChem SID: 162104838
• PubChem CID: 589276

理论计算性质

• Acid pKa: 11.736572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4320745
• LogD (pH = 7.4): 3.4320579
• Log P: 3.4320776
• 摩尔折射率: 59.0476 cm^3
• 极化性: 23.812544 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

安全信息

• 保存注意事项: Harmful/Irritant/Air Sensitive/Store under Argon