2-methyl-1-[(4-methylphenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

• ChemBase编号: 41067
• 分子式: C15H16N2O
• 平均质量: 240.30034
• 单一同位素质量: 240.12626314
• SMILES: N1(C(=C(CCC1=O)C#N)C)Cc1ccc(cc1)C
• Canonical SMILES: N#CC1=C(C)N(C(=O)CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H16N2O/c1-11-3-5-13(6-4-11)10-17-12(2)14(9-16)7-8-15(17)18/h3-6H,7-8,10H2,1-2H3
• InChIKey: AWCIGKDESOWGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(4-methylphenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
• IUPAC传统名: 2-methyl-1-[(4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridine-3-carbonitrile
• 别名: 2-Methyl-1-(4-methylbenzyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

登记号

• MDL号: MFCD00975017
• PubChem SID: 162045830
• PubChem CID: 2763790

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0705178
• LogD (pH = 7.4): 2.0705178
• Log P: 2.0705178
• 摩尔折射率: 72.3001 cm^3
• 极化性: 26.902285 Å^3
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 105 - 107 °C; 105-107°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%