3-(5-chloro-1-methyl-1H-imidazol-2-yl)-4,4,5,5,5-pentafluoro-3-hydroxypentanoic acid hydrochloride

• ChemBase编号: 243894
• 分子式: C9H9Cl2F5N2O3
• 平均质量: 359.077376
• 单一同位素质量: 357.99103862
• SMILES: C(c1n(c(cn1)Cl)C)(C(C(F)(F)F)(F)F)(CC(=O)O)O.Cl
• Canonical SMILES: OC(=O)CC(C(C(F)(F)F)(F)F)(c1ncc(n1C)Cl)O.Cl
• InChI: InChI=1S/C9H8ClF5N2O3.ClH/c1-17-4(10)3-16-6(17)7(20,2-5(18)19)8(11,12)9(13,14)15;/h3,20H,2H2,1H3,(H,18,19);1H
• InChIKey: NTVFVQNTLHIZFA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22628402
• PubChem SID: 164299804
• PubChem CID: 71757371

理论计算性质

• Acid pKa: 3.1034155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7670255
• LogD (pH = 7.4): -2.0461404
• Log P: 0.25348282
• 摩尔折射率: 55.4704 cm^3
• 极化性: 21.008608 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): 0.894

产品相关信息

• 纯度: 95%