4-(difluoromethyl)-6-hydroxypyrimidine-5-carbonitrile

• ChemBase编号: 804312
• 分子式: C6H3F2N3O
• 平均质量: 171.1043264
• 单一同位素质量: 171.02441817
• SMILES: c1(c(ncnc1C(F)F)O)C#N
• Canonical SMILES: N#Cc1c(O)ncnc1C(F)F
• InChI: InChI=1S/C6H3F2N3O/c7-5(8)4-3(1-9)6(12)11-2-10-4/h2,5H,(H,10,11,12)
• InChIKey: PXWWQSCWVTXNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(difluoromethyl)-6-hydroxypyrimidine-5-carbonitrile
• IUPAC传统名: 4-(difluoromethyl)-6-hydroxypyrimidine-5-carbonitrile
• 别名: 5-CYANO-6-DIFLUOROMETHYL-4-HYDROXYPYRIMIDINE

登记号

• CAS号: 425395-57-9

理论计算性质

• Acid pKa: 10.400419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7427626
• LogD (pH = 7.4): 0.74234146
• Log P: 0.742768
• 摩尔折射率: 35.4686 cm^3
• 极化性: 12.617984 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%