6-(bromomethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase编号: 24939
• 分子式: C8H9BrN2O3
• 平均质量: 261.07266
• 单一同位素质量: 259.97965416
• SMILES: n1(c(=O)n(c(c(c1=O)C=O)CBr)C)C
• Canonical SMILES: BrCc1c(C=O)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C8H9BrN2O3/c1-10-6(3-9)5(4-12)7(13)11(2)8(10)14/h4H,3H2,1-2H3
• InChIKey: BKLTTZCOWLBENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(bromomethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC传统名: 4-(bromomethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
• 别名: 6-(Bromomethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

登记号

• MDL号: MFCD01073098
• PubChem SID: 160988246
• PubChem CID: 12423863

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28406218
• LogD (pH = 7.4): -0.28406218
• Log P: -0.28406218
• 摩尔折射率: 54.3089 cm^3
• 极化性: 20.032475 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false