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

• ChemBase编号: 41648
• 分子式: C15H16FNO3
• 平均质量: 277.2908432
• 单一同位素质量: 277.1114216
• SMILES: C1(=C(NC(=O)CC1c1c(F)cccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1F
• InChI: InChI=1S/C15H16FNO3/c1-3-20-15(19)14-9(2)17-13(18)8-11(14)10-6-4-5-7-12(10)16/h4-7,11H,3,8H2,1-2H3,(H,17,18)
• InChIKey: DOQGPYOVINIOME-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00664293
• PubChem SID: 162046411
• PubChem CID: 2774378

理论计算性质

• Acid pKa: 12.863728
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.683892
• LogD (pH = 7.4): 1.6838907
• Log P: 1.683892
• 摩尔折射率: 73.148 cm^3
• 极化性: 27.60757 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: 150 - 152 °C; 150-152°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%