methyl 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetate

• ChemBase编号: 240603
• 分子式: C8H10N2O3
• 平均质量: 182.1766
• 单一同位素质量: 182.06914219
• SMILES: n1c(cc(nc1C)CC(=O)OC)O
• Canonical SMILES: COC(=O)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C8H10N2O3/c1-5-9-6(3-7(11)10-5)4-8(12)13-2/h3H,4H2,1-2H3,(H,9,10,11)
• InChIKey: CBYVPWZIMOUYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetate
• IUPAC传统名: methyl 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetate
• 别名: methyl 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetate

登记号

• MDL号: MFCD03411899
• PubChem SID: 164296513
• PubChem CID: 13382488

理论计算性质

• Acid pKa: 11.97947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0207086
• LogD (pH = 7.4): 1.0207063
• Log P: 1.0207175
• 摩尔折射率: 45.3458 cm^3
• 极化性: 17.282469 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.486

产品相关信息

• 纯度: 95%