2-[6-hydroxy-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile

• ChemBase编号: 262848
• 分子式: C7H4F3N3O
• 平均质量: 203.1213696
• 单一同位素质量: 203.03064642
• SMILES: c1(C(F)(F)F)c(nnc(c1)CC#N)O
• Canonical SMILES: N#CCc1nnc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C7H4F3N3O/c8-7(9,10)5-3-4(1-2-11)12-13-6(5)14/h3H,1H2,(H,13,14)
• InChIKey: ORJHOVVSZMQJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile
• IUPAC传统名: 2-[6-hydroxy-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile
• 别名: 2-[6-hydroxy-5-(trifluoromethyl)pyridazin-3-yl]acetonitrile

登记号

• MDL号: MFCD09396763
• PubChem SID: 164318758
• PubChem CID: 12170162

理论计算性质

• Acid pKa: 6.4738674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.983039
• LogD (pH = 7.4): 0.10955541
• Log P: 1.0260916
• 摩尔折射率: 41.9474 cm^3
• 极化性: 14.227552 Å^3
• 极化表面积: 69.8 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): 0.549

产品相关信息

• 纯度: 95%