8-(trifluoromethyl)-9H-purin-6-ol

• ChemBase编号: 114894
• 分子式: C6H3F3N4O
• 平均质量: 204.1094296
• 单一同位素质量: 204.0258954
• SMILES: n1c([nH]c2c1c(ncn2)O)C(F)(F)F
• Canonical SMILES: Oc1ncnc2c1nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-2-3(13-5)10-1-11-4(2)14/h1H,(H2,10,11,12,13,14)
• InChIKey: AIDIFVVKEBYXLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(trifluoromethyl)-9H-purin-6-ol
• IUPAC传统名: 8-(trifluoromethyl)-9H-purin-6-ol
• 别名: 8-Trifluoromethyl-9H-purin-6-ol

登记号

• MDL号: MFCD08436658
• PubChem SID: 162099833
• PubChem CID: 4354494

理论计算性质

• Acid pKa: 6.3219843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.196634
• LogD (pH = 7.4): 0.5289005
• Log P: 1.2497413
• 摩尔折射率: 39.3307 cm^3
• 极化性: 14.351363 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.57882

产品相关信息

• 纯度: 95+%