1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 165276
• 分子式: C13H8F3NO3
• 平均质量: 283.2027296
• 单一同位素质量: 283.04562778
• SMILES: c1(c(cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1)F)F
• Canonical SMILES: Fc1cc2c(=O)c(cn(c2c(c1F)F)C1CC1)C(=O)O
• InChI: InChI=1S/C13H8F3NO3/c14-8-3-6-11(10(16)9(8)15)17(5-1-2-5)4-7(12(6)18)13(19)20/h3-5H,1-2H2,(H,19,20)
• InChIKey: NMASXYCNDJMMFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 94695-52-0
• PubChem SID: 162259409
• PubChem CID: 535414

理论计算性质

• Acid pKa: 5.4605994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9457393
• LogD (pH = 7.4): 0.33343062
• Log P: 2.2667758
• 摩尔折射率: 63.1882 cm^3
• 极化性: 22.642864 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

理化性质

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

详细说明

Toronto Research Chemicals - C988790

Intermediate in the preparation of Moxifloxacin derivatives.

参考文献

• Hu, X., et al.: J. Med. Chem., 46, 3655 (2003)
• Ikee, Y., et al.: Chem. Pharm. Bull., 56, 346 (2003)
• Chai, Y., et al.: Bioorg. Med. Chem. Lett., 20, 5195 (2003)