2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 307763
• 分子式: C6H7ClFN3O
• 平均质量: 191.5906832
• 单一同位素质量: 191.02616776
• SMILES: n1c(c(cnc1Cl)F)NCCO
• Canonical SMILES: OCCNc1nc(Cl)ncc1F
• InChI: InChI=1S/C6H7ClFN3O/c7-6-10-3-4(8)5(11-6)9-1-2-12/h3,12H,1-2H2,(H,9,10,11)
• InChIKey: ZFTMHCZTPRPUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol
• 别名: 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanol

登记号

• CAS号: 16255-90-6
• MDL号: MFCD02629720

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47810858
• LogD (pH = 7.4): 0.47812122
• Log P: 0.47812137
• 摩尔折射率: 45.2369 cm^3
• 极化性: 15.884851 Å^3
• 极化表面积: 58.04 Å^2