3-hydroxy-2-(4-hydroxy-6-methylpyrimidin-2-yl)-5,5-dimethylcyclohex-2-en-1-one

• ChemBase编号: 34248
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: C1(=C(CC(CC1=O)(C)C)O)c1nc(cc(n1)C)O
• Canonical SMILES: Cc1cc(O)nc(n1)C1=C(O)CC(CC1=O)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-7-4-10(18)15-12(14-7)11-8(16)5-13(2,3)6-9(11)17/h4,16H,5-6H2,1-3H3,(H,14,15,18)
• InChIKey: NHWOPHWFZGNJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-(4-hydroxy-6-methylpyrimidin-2-yl)-5,5-dimethylcyclohex-2-en-1-one
• IUPAC传统名: 3-hydroxy-2-(4-hydroxy-6-methylpyrimidin-2-yl)-5,5-dimethylcyclohex-2-en-1-one
• 别名: 3-Hydroxy-2-(4-hydroxy-6-methylpyrimidin-2-yl)-5,5-dimethylcyclohex-2-en-1-one

登记号

• MDL号: MFCD12027032
• PubChem SID: 160997555
• PubChem CID: 6245617

理论计算性质

• Acid pKa: 6.991316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3007972
• LogD (pH = 7.4): 1.7630992
• Log P: 2.314586
• 摩尔折射率: 68.0739 cm^3
• 极化性: 25.465927 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false