ethyl 7-fluoro-2-methylquinoline-3-carboxylate

• ChemBase编号: 805316
• 分子式: C13H12FNO2
• 平均质量: 233.2382832
• 单一同位素质量: 233.08520685
• SMILES: c1(cc2c(cc1)cc(c(n2)C)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1cc2ccc(cc2nc1C)F
• InChI: InChI=1S/C13H12FNO2/c1-3-17-13(16)11-6-9-4-5-10(14)7-12(9)15-8(11)2/h4-7H,3H2,1-2H3
• InChIKey: WZHYAYYENAGSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-fluoro-2-methylquinoline-3-carboxylate
• IUPAC传统名: ethyl 7-fluoro-2-methylquinoline-3-carboxylate
• 别名: 7-FLUORO-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 948290-76-4

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.763572
• LogD (pH = 7.4): 2.7652361
• Log P: 2.7652576
• 摩尔折射率: 61.5611 cm^3
• 极化性: 24.620941 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%