6-hydroxy-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 254923
• 分子式: C8H8N2O2
• 平均质量: 164.16132
• 单一同位素质量: 164.05857751
• SMILES: c1(c(=O)n(c(cc1C)O)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(n(c1=O)C)O
• InChI: InChI=1S/C8H8N2O2/c1-5-3-7(11)10(2)8(12)6(5)4-9/h3,11H,1-2H3
• InChIKey: RTTKVNNZRGYCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• 别名: 6-hydroxy-1,4-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

登记号

• CAS号: 27074-03-9
• MDL号: MFCD00044065
• PubChem SID: 164310833
• PubChem CID: 113347

理论计算性质

• Acid pKa: 6.8129487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41111657
• LogD (pH = 7.4): -0.2547699
• Log P: 0.43173942
• 摩尔折射率: 53.5561 cm^3
• 极化性: 15.970274 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.271

产品相关信息

• 纯度: 95%; 95+%; 97%