ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase编号: 41645
• 分子式: C15H15ClFNO3
• 平均质量: 311.7359032
• 单一同位素质量: 311.07244925
• SMILES: C1(=C(NC(=O)CC1c1c(F)cccc1Cl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)CC1c1c(F)cccc1Cl
• InChI: InChI=1S/C15H15ClFNO3/c1-3-21-15(20)13-8(2)18-12(19)7-9(13)14-10(16)5-4-6-11(14)17/h4-6,9H,3,7H2,1-2H3,(H,18,19)
• InChIKey: JPQUMIKONAGHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
• 别名: Ethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrid-2-one-5-carboxylate 97%; Ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

登记号

• MDL号: MFCD00664286
• PubChem SID: 162046408
• PubChem CID: 2774320

理论计算性质

• Acid pKa: 12.863614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2879367
• LogD (pH = 7.4): 2.2879353
• Log P: 2.2879367
• 摩尔折射率: 77.9528 cm^3
• 极化性: 29.543272 Å^3
• 极化表面积: 55.4 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

• 熔点: 200 - 202 °C; 200-202°C
• 沸点: 200-202°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%