3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride

• ChemBase编号: 67736
• 分子式: C6H8ClF3N4
• 平均质量: 228.6027296
• 单一同位素质量: 228.03895862
• SMILES: c12CNCCn1c(nn2)C(F)(F)F.Cl
• Canonical SMILES: FC(c1nnc2n1CCNC2)(F)F.Cl
• InChI: InChI=1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H
• InChIKey: AQCSCRYRCRORET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
• IUPAC传统名: 3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
• 别名: 3-Trifluoromethyl-5,6,7,8-tetrahydro-1,2,4-triazolo-[4,3-a]pyrazine hydrochloride; 3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride; 5,6,7,8-Tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine Monohydrochloride; 3-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]piperazine hydrochloride; 5,6,7,8-Tetrahydro-3-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyrazine hydrochloride; 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride

登记号

• CAS号: 762240-92-6
• MDL号: MFCD09817638
• PubChem SID: 162033471
• PubChem CID: 11961371

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3178045
• LogD (pH = 7.4): -0.23367569
• Log P: -0.1666161
• 摩尔折射率: 40.1826 cm^3
• 极化性: 13.97318 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 236-246°C
• 疏水性(logP): -0.844

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%
• 成盐信息: HCl

详细说明

Toronto Research Chemicals - T791810

Sitagliptin intermediate.

参考文献

• Mohri, K., et al.: Chem. Pharm. Bull., 30, 3097 (1982)
• Sarges, R., et al.: J. Med. Chem., 33, 2240 (1982)
• Cameron, M., et al.: J. Pharm. Biomed. Anal., 28, 137 (1982)