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

• ChemBase编号: 41390
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: N1(C(=C(CCC1=O)C#N)C)Cc1c(cc(cc1C)C)C
• Canonical SMILES: N#CC1=C(C)N(C(=O)CC1)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C17H20N2O/c1-11-7-12(2)16(13(3)8-11)10-19-14(4)15(9-18)5-6-17(19)20/h7-8H,5-6,10H2,1-4H3
• InChIKey: YLGOXBMFCHMBED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00975041
• PubChem SID: 162046153
• PubChem CID: 2763938

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0973606
• LogD (pH = 7.4): 3.0973606
• Log P: 3.0973606
• 摩尔折射率: 82.3825 cm^3
• 极化性: 30.433184 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: 150 - 152 °C; 150-152°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%