ethyl 2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetate

• ChemBase编号: 250399
• 分子式: C10H14N2O3
• 平均质量: 210.22976
• 单一同位素质量: 210.10044232
• SMILES: c1(c(nc(nc1C)O)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(C)nc(nc1C)O
• InChI: InChI=1S/C10H14N2O3/c1-4-15-9(13)5-8-6(2)11-10(14)12-7(8)3/h4-5H2,1-3H3,(H,11,12,14)
• InChIKey: LBLLLBAXHRWWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetate
• IUPAC传统名: ethyl 2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetate
• 别名: ethyl (2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetate

登记号

• MDL号: MFCD07345524
• PubChem SID: 164306309
• PubChem CID: 7063845

理论计算性质

• Acid pKa: 13.358452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82814085
• LogD (pH = 7.4): 0.8281462
• Log P: 0.8281468
• 摩尔折射率: 54.6575 cm^3
• 极化性: 20.863533 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 135 - 137°C
• 疏水性(logP): 1.414

产品相关信息

• 纯度: 95%