5-bromo-1-[(4-methylphenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase编号: 43564
• 分子式: C14H12BrNO2
• 平均质量: 306.15458
• 单一同位素质量: 305.00514063
• SMILES: n1(c(=O)c(cc(c1)C=O)Br)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1cn(Cc2ccc(cc2)C)c(=O)c(c1)Br
• InChI: InChI=1S/C14H12BrNO2/c1-10-2-4-11(5-3-10)7-16-8-12(9-17)6-13(15)14(16)18/h2-6,8-9H,7H2,1H3
• InChIKey: INPBOLWUAJEPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-[(4-methylphenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC传统名: 5-bromo-1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carbaldehyde
• 别名: 5-Bromo-1,6-dihydro-1-(4-methylbenzyl)-6-oxopyridine-3-carboxaldehyde; 5-Bromo-1-(4-methylbenzyl)-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

登记号

• MDL号: MFCD09817447
• PubChem SID: 162048327
• PubChem CID: 24213847

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5803638
• LogD (pH = 7.4): 2.5803638
• Log P: 2.5803638
• 摩尔折射率: 75.2789 cm^3
• 极化性: 27.756575 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

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%