methyl 4-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)-3-oxobutanoate

• ChemBase编号: 62564
• 分子式: C11H14N2O4
• 平均质量: 238.23986
• 单一同位素质量: 238.09535694
• SMILES: c1(c(nc(nc1C)C)O)CC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)Cc1c(C)nc(nc1O)C
• InChI: InChI=1S/C11H14N2O4/c1-6-9(11(16)13-7(2)12-6)4-8(14)5-10(15)17-3/h4-5H2,1-3H3,(H,12,13,16)
• InChIKey: GHWBAIKMKWDYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)-3-oxobutanoate
• IUPAC传统名: methyl 4-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)-3-oxobutanoate
• 别名: 4-(4-Hydroxy-2,6-dimethyl-pyrimidin-5-yl)-3-oxo-butyric acid methyl ester

登记号

• MDL号: MFCD15143148
• PubChem SID: 162028303
• PubChem CID: 46949938

理论计算性质

• Acid pKa: 10.0997715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.557846
• LogD (pH = 7.4): 1.5570521
• Log P: 1.0912516
• 摩尔折射率: 60.2045 cm^3
• 极化性: 22.820498 Å^3
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 5
• 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