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

• ChemBase编号: 278752
• 分子式: C13H11ClFNO2
• 平均质量: 267.6833432
• 单一同位素质量: 267.0462345
• SMILES: c12c(c(C(=O)OCC)cnc1c(cc(c2)F)C)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2C)F
• InChI: InChI=1S/C13H11ClFNO2/c1-3-18-13(17)10-6-16-12-7(2)4-8(15)5-9(12)11(10)14/h4-6H,3H2,1-2H3
• InChIKey: BWLFRHZFOXGIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-6-fluoro-8-methylquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-chloro-6-fluoro-8-methylquinoline-3-carboxylate
• 别名: ethyl 4-chloro-6-fluoro-8-methylquinoline-3-carboxylate

登记号

• MDL号: MFCD11522696
• PubChem SID: 164334662
• PubChem CID: 28371998

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7513342
• LogD (pH = 7.4): 3.7513533
• Log P: 3.7513535
• 摩尔折射率: 66.8156 cm^3
• 极化性: 26.547634 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

理化性质

• 疏水性(logP): 3.632

产品相关信息

• 纯度: 95%