2-tert-butyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid

• ChemBase编号: 255859
• 分子式: C10H14N2O3
• 平均质量: 210.22976
• 单一同位素质量: 210.10044232
• SMILES: n1c(c(c(nc1C(C)(C)C)C)C(=O)O)O
• Canonical SMILES: OC(=O)c1c(C)nc(nc1O)C(C)(C)C
• InChI: InChI=1S/C10H14N2O3/c1-5-6(8(14)15)7(13)12-9(11-5)10(2,3)4/h1-4H3,(H,14,15)(H,11,12,13)
• InChIKey: CQQUJYBDIREBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid
• IUPAC传统名: 2-tert-butyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid
• 别名: 2-tert-butyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD09802121
• PubChem SID: 164311769
• PubChem CID: 25497781

理论计算性质

• Acid pKa: 3.4160562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0147824
• LogD (pH = 7.4): -0.34668028
• Log P: 3.1000235
• 摩尔折射率: 55.1912 cm^3
• 极化性: 20.600386 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.944

产品相关信息

• 纯度: 95%