4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)pentanoic acid

• ChemBase编号: 243772
• 分子式: C9H9F5N2O3
• 平均质量: 288.171376
• 单一同位素质量: 288.05333326
• SMILES: C(C(C(F)(F)F)(F)F)(c1n(ccn1)C)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(C(F)(F)F)(F)F)(c1nccn1C)O
• InChI: InChI=1S/C9H9F5N2O3/c1-16-3-2-15-6(16)7(19,4-5(17)18)8(10,11)9(12,13)14/h2-3,19H,4H2,1H3,(H,17,18)
• InChIKey: LYLHVGATUWGQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)pentanoic acid
• IUPAC传统名: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid
• 别名: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)pentanoic acid

登记号

• MDL号: MFCD22578747
• PubChem SID: 164299682
• PubChem CID: 71757343

理论计算性质

• Acid pKa: 3.562043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46181273
• LogD (pH = 7.4): -1.9300759
• Log P: -0.27837104
• 摩尔折射率: 50.6645 cm^3
• 极化性: 18.957474 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.146

产品相关信息

• 纯度: 95%