5-chloro-6-hydroxy-2-methyl-4,5-dihydropyrimidin-4-one

• ChemBase编号: 292634
• 分子式: C5H5ClN2O2
• 平均质量: 160.5584
• 单一同位素质量: 160.00395509
• SMILES: CC1=NC(=O)C(Cl)C(=N1)O
• Canonical SMILES: CC1=NC(=O)C(C(=N1)O)Cl
• InChI: InChI=1S/C5H5ClN2O2/c1-2-7-4(9)3(6)5(10)8-2/h3H,1H3,(H,7,8,9,10)
• InChIKey: QOMMHMIKVITLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-hydroxy-2-methyl-4,5-dihydropyrimidin-4-one
• IUPAC传统名: 5-chloro-6-hydroxy-2-methyl-5H-pyrimidin-4-one
• 别名: 5-Chloro-6-hydroxy-2-methylpyrimidin-4(3H)-one

登记号

• CAS号: 1194-76-9
• PubChem SID: 180678165
• PubChem CID: 73994932

理论计算性质

• Acid pKa: 1.7198485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6591303
• LogD (pH = 7.4): -4.4620533
• Log P: -0.30370516
• 摩尔折射率: 34.0661 cm^3
• 极化性: 13.226279 Å^3
• 极化表面积: 62.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%