5-chloro-6-(dimethylamino)-2-methylpyrimidin-4-ol

• ChemBase编号: 42968
• 分子式: C7H10ClN3O
• 平均质量: 187.6268
• 单一同位素质量: 187.05123964
• SMILES: c1(c(c(nc(n1)C)O)Cl)N(C)C
• Canonical SMILES: Cc1nc(N(C)C)c(c(n1)O)Cl
• InChI: InChI=1S/C7H10ClN3O/c1-4-9-6(11(2)3)5(8)7(12)10-4/h1-3H3,(H,9,10,12)
• InChIKey: VNTUIOFVQNTWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-(dimethylamino)-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-(dimethylamino)-2-methylpyrimidin-4-ol
• 别名: 5-Chloro-6-(dimethylamino)-2-methylpyrimidin-4-ol; 5-Chloro-6-(dimethylamino)-4-hydroxy-2-methyl-1,3-diazine; 5-Chloro-4-(dimethylamino)-6-hydroxy-2-methylpyrimidine; 5-Chloro-6-(dimethylamino)-2-methyl-4-pyrimidinol

登记号

• MDL号: MFCD11840986
• PubChem SID: 162047731
• PubChem CID: 40148041

理论计算性质

• Acid pKa: 11.046995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2945335
• LogD (pH = 7.4): 2.2945182
• Log P: 2.2946146
• 摩尔折射率: 49.188 cm^3
• 极化性: 17.7261 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 231 - 233 °C; 231-233°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%