ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 165277
• 分子式: C15H12F3NO3
• 平均质量: 311.2558896
• 单一同位素质量: 311.07692791
• SMILES: c1(c(cc2c(c1F)n(cc(c2=O)C(=O)OCC)C1CC1)F)F
• Canonical SMILES: CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2F)F)F
• InChI: InChI=1S/C15H12F3NO3/c1-2-22-15(21)9-6-19(7-3-4-7)13-8(14(9)20)5-10(16)11(17)12(13)18/h5-7H,2-4H2,1H3
• InChIKey: FGICMAMEHORFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
• 别名: 1-Cyclopropyl-1,4-dihydro-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic Acid Ethyl Ester; 1-Cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid Ethyl Ester; 1-Cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester

登记号

• CAS号: 94242-51-0
• PubChem SID: 162259410
• PubChem CID: 535415

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0028112
• LogD (pH = 7.4): 3.0028112
• Log P: 3.0028112
• 摩尔折射率: 72.7059 cm^3
• 极化性: 26.46268 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - C988795

Intermediate in the preparation of Moxifloxacin derivatives.

参考文献

• Zhang, Z., et al.: Bioorg. Med. Chem. Lett., 14, 393 (2004)
• Zhang, Z., et al.: Bioorg. Med. Chem., 15, 7274 (2004)