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

• ChemBase编号: 243771
• 分子式: C9H8F5NO3S
• 平均质量: 305.221736
• 单一同位素质量: 305.01450522
• SMILES: C(C(C(F)(F)F)(F)F)(c1nc(cs1)C)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(C(F)(F)F)(F)F)(c1scc(n1)C)O
• InChI: InChI=1S/C9H8F5NO3S/c1-4-3-19-6(15-4)7(18,2-5(16)17)8(10,11)9(12,13)14/h3,18H,2H2,1H3,(H,16,17)
• InChIKey: LEZBWSFYKCARJB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22578746
• PubChem SID: 164299681
• PubChem CID: 71757342

理论计算性质

• Acid pKa: 3.9516227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16760412
• LogD (pH = 7.4): -1.4609785
• Log P: 1.7278746
• 摩尔折射率: 52.6129 cm^3
• 极化性: 19.989958 Å^3
• 极化表面积: 70.42 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): 1.144

产品相关信息

• 纯度: 95%