ethyl 6-ethoxy-4-hydroxyquinoline-3-carboxylate

• ChemBase编号: 813499
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: c1cc2c(cc1OCC)c(c(cn2)C(=O)OCC)O
• Canonical SMILES: CCOc1ccc2c(c1)c(O)c(cn2)C(=O)OCC
• InChI: InChI=1S/C14H15NO4/c1-3-18-9-5-6-12-10(7-9)13(16)11(8-15-12)14(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,15,16)
• InChIKey: BDMLESWGGIPUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-ethoxy-4-hydroxyquinoline-3-carboxylate
• IUPAC传统名: ethyl 6-ethoxy-4-hydroxyquinoline-3-carboxylate
• 别名: 6-ETHOXY-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 303121-08-6

理论计算性质

• Acid pKa: 10.660508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0366845
• LogD (pH = 7.4): 3.0365214
• Log P: 3.0367568
• 摩尔折射率: 69.9459 cm^3
• 极化性: 28.168877 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%