2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

• ChemBase编号: 179091
• 分子式: C4H2ClF3N2O
• 平均质量: 186.5196896
• 单一同位素质量: 185.98077503
• SMILES: n1c(oc(n1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1nnc(o1)C(F)(F)F
• InChI: InChI=1S/C4H2ClF3N2O/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2
• InChIKey: GPXSXZGMVOSWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
• IUPAC传统名: 2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
• 别名: 2-Chloromethyl-5-trifluoromethyl-1,3,4-oxadiazole; 5-(Trifluoromethyl)-2-(chloromethyl)-1,3,4-oxadiazole; 2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole; 5-(CHLOROMETHYL)-2-(TRIFLUOROMETHYL)-1,3,4-OXADIAZOLE

登记号

• CAS号: 723286-98-4
• MDL号: MFCD09699166
• PubChem SID: 164235001
• PubChem CID: 10442445

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.87048745
• LogD (pH = 7.4): 0.87048745
• Log P: 0.87048745
• 摩尔折射率: 31.6284 cm^3
• 极化性: 11.052668 Å^3
• 极化表面积: 38.92 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Liquid
• 疏水性(logP): 0.299

产品相关信息

• 纯度: 95%; 98%

详细说明

Toronto Research Chemicals - T791210

Sitagliptin intermediate. An anti-hypertensive agent for the treatment of diabetes and hypertension.

参考文献

• Sarges, R, et al.: J. Med. Chem., 33, 2240 (1990)