ethyl 6,7-dichloro-2-methylquinoline-3-carboxylate

• ChemBase编号: 805252
• 分子式: C13H11Cl2NO2
• 平均质量: 284.13794
• 单一同位素质量: 283.01668396
• SMILES: c1(cc2c(cc1Cl)cc(c(n2)C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cc2cc(Cl)c(cc2nc1C)Cl
• InChI: InChI=1S/C13H11Cl2NO2/c1-3-18-13(17)9-4-8-5-10(14)11(15)6-12(8)16-7(9)2/h4-6H,3H2,1-2H3
• InChIKey: XRBGOQVTOCSDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6,7-dichloro-2-methylquinoline-3-carboxylate
• IUPAC传统名: ethyl 6,7-dichloro-2-methylquinoline-3-carboxylate
• 别名: 6,7-DICHLORO-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8304904
• LogD (pH = 7.4): 3.830643
• Log P: 3.8306448
• 摩尔折射率: 70.9543 cm^3
• 极化性: 28.746344 Å^3
• 极化表面积: 39.19 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%