ethyl 4-(3-bromophenyl)-6-oxo-2-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase编号: 100225
• 分子式: C15H13BrF3NO3
• 平均质量: 392.1678296
• 单一同位素质量: 391.00308994
• SMILES: N1C(=O)CC(c2cc(ccc2)Br)C(=C1C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(NC(=O)CC1c1cccc(c1)Br)C(F)(F)F
• InChI: InChI=1S/C15H13BrF3NO3/c1-2-23-14(22)12-10(8-4-3-5-9(16)6-8)7-11(21)20-13(12)15(17,18)19/h3-6,10H,2,7H2,1H3,(H,20,21)
• InChIKey: IAXYSDQPMYUPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-bromophenyl)-6-oxo-2-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-(3-bromophenyl)-6-oxo-2-(trifluoromethyl)-4,5-dihydro-1H-pyridine-3-carboxylate
• 别名: Ethyl 4-(3-bromophenyl)-6-oxo-2-(tfm)-1,4,5,6-tetrahydropyridine-3-carboxylate 97%

登记号

• MDL号: MFCD00664297
• PubChem SID: 162086517
• PubChem CID: 2774315

理论计算性质

• Acid pKa: 11.781892
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9082308
• LogD (pH = 7.4): 2.908215
• Log P: 2.908231
• 摩尔折射率: 81.2559 cm^3
• 极化性: 30.338947 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 157-159°C

安全信息

• 保存注意事项: Irritant