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

• ChemBase编号: 40490
• 分子式: C9H10F3NO3
• 平均质量: 237.1758096
• 单一同位素质量: 237.06127785
• SMILES: C1(=C(C(=O)OCC)CCC(=O)N1)C(F)(F)F
• Canonical SMILES: CCOC(=O)C1=C(NC(=O)CC1)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO3/c1-2-16-8(15)5-3-4-6(14)13-7(5)9(10,11)12/h2-4H2,1H3,(H,13,14)
• InChIKey: QTHTZBDPNNJDRG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 194673-12-6
• MDL号: MFCD00975005
• PubChem SID: 162045253
• PubChem CID: 2774392

理论计算性质

• Acid pKa: 11.807588
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7186551
• LogD (pH = 7.4): 0.7186402
• Log P: 0.7186553
• 摩尔折射率: 48.9895 cm^3
• 极化性: 17.977392 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: 128 - 130 °C; 128-130°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%; 95+%