methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 44315
• 分子式: C15H11ClF3NO3
• 平均质量: 345.7009496
• 单一同位素质量: 345.03795556
• SMILES: c1c(ccc(c1)C(F)(F)F)Cn1c(=O)c(cc(c1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cn(Cc2ccc(cc2)C(F)(F)F)c(=O)c(c1)Cl
• InChI: InChI=1S/C15H11ClF3NO3/c1-23-14(22)10-6-12(16)13(21)20(8-10)7-9-2-4-11(5-3-9)15(17,18)19/h2-6,8H,7H2,1H3
• InChIKey: QTCOGJHCBYIFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylate
• 别名: Methyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)-benzyl]-1,6-dihydro-3-pyridinecarboxylate; Methyl 5-chloro-1,6-dihydro-6-oxo-1-[4-(trifluoromethyl)benzyl]pyridine-3-carboxylate; methyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxylate

登记号

• MDL号: MFCD09027141
• PubChem SID: 162049078
• PubChem CID: 18526237

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3179264
• LogD (pH = 7.4): 3.3179264
• Log P: 3.3179264
• 摩尔折射率: 79.0879 cm^3
• 极化性: 28.957752 Å^3
• 极化表面积: 46.61 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: 169 - 170 °C; 169-170°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%