ethyl 5,6,7-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 283152
• 分子式: C12H8F3NO3
• 平均质量: 271.1920296
• 单一同位素质量: 271.04562778
• SMILES: c12c(=O)c(c[nH]c2cc(c(c1F)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)c(F)c(c(c2)F)F
• InChI: InChI=1S/C12H8F3NO3/c1-2-19-12(18)5-4-16-7-3-6(13)9(14)10(15)8(7)11(5)17/h3-4H,2H2,1H3,(H,16,17)
• InChIKey: SREYUBSTHJZZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5,6,7-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 5,6,7-trifluoro-4-oxo-1H-quinoline-3-carboxylate
• 别名: ethyl 5,6,7-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

登记号

• MDL号: MFCD20501951
• PubChem SID: 180668683
• PubChem CID: 54595638

理论计算性质

• Acid pKa: 5.1458316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2344017
• LogD (pH = 7.4): 1.4423686
• Log P: 2.7013142
• 摩尔折射率: 61.2599 cm^3
• 极化性: 21.757162 Å^3
• 极化表面积: 55.4 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

• 熔点: 339 - 341°C
• 疏水性(logP): 1.247

产品相关信息

• 纯度: 95%