methyl 2-cyclopropyl-6-hydroxy-4-methylpyrimidine-5-carboxylate

• ChemBase编号: 255875
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: n1c(c(c(nc1C1CC1)C)C(=O)OC)O
• Canonical SMILES: COC(=O)c1c(C)nc(nc1O)C1CC1
• InChI: InChI=1S/C10H12N2O3/c1-5-7(10(14)15-2)9(13)12-8(11-5)6-3-4-6/h6H,3-4H2,1-2H3,(H,11,12,13)
• InChIKey: BKAFMCRHJVMFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-cyclopropyl-6-hydroxy-4-methylpyrimidine-5-carboxylate
• IUPAC传统名: methyl 2-cyclopropyl-6-hydroxy-4-methylpyrimidine-5-carboxylate
• 别名: methyl 2-cyclopropyl-4-hydroxy-6-methylpyrimidine-5-carboxylate

登记号

• MDL号: MFCD09863299
• PubChem SID: 164311785
• PubChem CID: 17541240

理论计算性质

• Acid pKa: 12.6260805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.523037
• LogD (pH = 7.4): 2.523039
• Log P: 2.5230415
• 摩尔折射率: 53.6571 cm^3
• 极化性: 20.13126 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): 0.195

产品相关信息

• 纯度: 95%