4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanoic acid

• ChemBase编号: 253406
• 分子式: C8H9F3N2O3
• 平均质量: 238.1638696
• 单一同位素质量: 238.05652682
• SMILES: C(c1n(ccn1)C)(C(F)(F)F)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1nccn1C)O
• InChI: InChI=1S/C8H9F3N2O3/c1-13-3-2-12-6(13)7(16,4-5(14)15)8(9,10)11/h2-3,16H,4H2,1H3,(H,14,15)
• InChIKey: KCIGUBFLIUQBEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07348695
• PubChem SID: 164309316
• PubChem CID: 16227801

理论计算性质

• Acid pKa: 3.7510064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1316416
• LogD (pH = 7.4): -2.6304972
• Log P: -0.93276125
• 摩尔折射率: 45.9965 cm^3
• 极化性: 17.211637 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 186 - 188°C
• 疏水性(logP): -0.374

产品相关信息

• 纯度: 95%