7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 164240
• 分子式: C16H8ClF2NO3
• 平均质量: 335.6894264
• 单一同位素质量: 335.01607724
• SMILES: c1(c(cc2c(c1)n(cc(c2=O)C(=O)O)c1ccc(cc1)F)F)Cl
• Canonical SMILES: Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(Cl)c(c2)F
• InChI: InChI=1S/C16H8ClF2NO3/c17-12-6-14-10(5-13(12)19)15(21)11(16(22)23)7-20(14)9-3-1-8(18)2-4-9/h1-7H,(H,22,23)
• InChIKey: FBAMWRYINJFGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
• 别名: 7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid; 7-Chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• CAS号: 98105-79-4
• PubChem SID: 162258375
• PubChem CID: 57338

理论计算性质

• Acid pKa: 5.6634693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7405915
• LogD (pH = 7.4): 2.2299607
• Log P: 3.9674454
• 摩尔折射率: 79.5197 cm^3
• 极化性: 29.45095 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - C366355

7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid is a 1-arylated derivative of 1,4-dihydro-4-oxoquinoline-3-carboxylic acid with antibacterial activity.

参考文献

• Radl, S. et al.: Coll. Czech. Chem. Comm., 54, 2181 (1989):