6-hydroxy-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 79819
• 分子式: C5H6N2O2
• 平均质量: 126.11334
• 单一同位素质量: 126.04292744
• SMILES: n1c([nH]c(=O)cc1O)C
• Canonical SMILES: Oc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)
• InChIKey: BPSGVKFIQZZFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-hydroxy-2-methyl-3H-pyrimidin-4-one
• 别名: 6-hydroxy-2-methyl-3,4-dihydropyrimidin-4-one; 2-Methyl-4,6-dihydroxypyrimidine

登记号

• CAS号: 1194-22-5
• MDL号: MFCD00006104; MFCD00205627
• PubChem SID: 162044582
• PubChem CID: 222672

理论计算性质

• Acid pKa: 6.303691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43647262
• LogD (pH = 7.4): -1.5013019
• Log P: -0.3731024
• 摩尔折射率: 40.6282 cm^3
• 极化性: 11.60547 Å^3
• 极化表面积: 61.69 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+%