ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate

• ChemBase编号: 815687
• 分子式: C13H12ClNO3
• 平均质量: 265.69228
• 单一同位素质量: 265.05057093
• SMILES: c1(cc2c(cc1)c(c(c(n2)C)C(=O)OCC)O)Cl
• Canonical SMILES: CCOC(=O)c1c(C)nc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)11-7(2)15-10-6-8(14)4-5-9(10)12(11)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: DGWOEPLHTLXEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate
• IUPAC传统名: ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate
• 别名: ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate

登记号

• CAS号: 50593-26-5

理论计算性质

• Acid pKa: 10.59235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5729847
• LogD (pH = 7.4): 3.5727608
• Log P: 3.573035
• 摩尔折射率: 68.1304 cm^3
• 极化性: 27.45249 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%