5-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-ol

• ChemBase编号: 42971
• 分子式: C9H12ClN3O
• 平均质量: 213.66408
• 单一同位素质量: 213.0668897
• SMILES: c1(c(c(nc(n1)C)O)Cl)N1CCCC1
• Canonical SMILES: Cc1nc(N2CCCC2)c(c(n1)O)Cl
• InChI: InChI=1S/C9H12ClN3O/c1-6-11-8(7(10)9(14)12-6)13-4-2-3-5-13/h2-5H2,1H3,(H,11,12,14)
• InChIKey: UWQVOKUBVYDGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 5-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-ol
• 别名: 5-Chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-ol; 1-(5-Chloro-6-hydroxy-2-methylpyrimidin-4-yl)pyrrolidine; 5-Chloro-4-hydroxy-2-methyl-6-(pyrrolidin-1-yl)pyrimidine; 5-Chloro-2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinol

登记号

• MDL号: MFCD12025849
• PubChem SID: 162047734
• PubChem CID: 40148044

理论计算性质

• Acid pKa: 11.03918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.669615
• LogD (pH = 7.4): 2.6695902
• Log P: 2.6696882
• 摩尔折射率: 56.729 cm^3
• 极化性: 20.666876 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: 261 - 265 °C; 261-265°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%