ethyl 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylate

• ChemBase编号: 815944
• 分子式: C13H12ClNO3
• 平均质量: 265.69228
• 单一同位素质量: 265.05057093
• SMILES: c1c(c2c(cc1Cl)c(c(cn2)C(=O)OCC)O)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2C)Cl
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)10-6-15-11-7(2)4-8(14)5-9(11)12(10)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: DDTMBADUIBZXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• IUPAC传统名: ethyl 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
• 别名: 6-CHLORO-4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLIC ETHYL ESTER

登记号

• CAS号: 228728-86-7

理论计算性质

• Acid pKa: 10.592175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9550745
• LogD (pH = 7.4): 3.954813
• Log P: 3.9550862
• 摩尔折射率: 68.5801 cm^3
• 极化性: 27.447285 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%