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

• ChemBase编号: 41392
• 分子式: C14H13BrN2O
• 平均质量: 305.16982
• 单一同位素质量: 304.02112505
• SMILES: N1(C(=C(CCC1=O)C#N)C)Cc1ccc(Br)cc1
• Canonical SMILES: N#CC1=C(C)N(C(=O)CC1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C14H13BrN2O/c1-10-12(8-16)4-7-14(18)17(10)9-11-2-5-13(15)6-3-11/h2-3,5-6H,4,7,9H2,1H3
• InChIKey: NJXOAPBLRLZCQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00975043
• PubChem SID: 162046155
• PubChem CID: 2763939

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.325849
• LogD (pH = 7.4): 2.325849
• Log P: 2.325849
• 摩尔折射率: 74.8817 cm^3
• 极化性: 27.90972 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: 131 - 133 °C; 131-133°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%