methyl 1-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase编号: 41393
• 分子式: C15H16ClNO3
• 平均质量: 293.74544
• 单一同位素质量: 293.08187106
• SMILES: C1(=C(N(C(=O)CC1)Cc1ccc(Cl)cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)N(C(=O)CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClNO3/c1-10-13(15(19)20-2)7-8-14(18)17(10)9-11-3-5-12(16)6-4-11/h3-6H,7-9H2,1-2H3
• InChIKey: JUYUWPOLWQZNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC传统名: methyl 1-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-4,5-dihydropyridine-3-carboxylate
• 别名: Methyl 1-(4-chlorobenzyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

登记号

• MDL号: MFCD00975047
• PubChem SID: 162046156
• PubChem CID: 2763942

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.315753
• LogD (pH = 7.4): 2.315753
• Log P: 2.315753
• 摩尔折射率: 77.8535 cm^3
• 极化性: 29.794634 Å^3
• 极化表面积: 46.61 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: 84 - 86 °C; 84-86°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%