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

• ChemBase ID: 67736
• Molecular Formular: C6H8ClF3N4
• Molecular Mass: 228.6027296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3178045
• LogD (pH = 7.4): -0.23367569
• Log P: -0.1666161
• Molar Refractivity: 40.1826 cm^3
• Polarizability: 13.97318 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 236-246°C
• Hydrophobicity(logP): -0.844

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - T791810

Sitagliptin intermediate.

REFERENCES

• 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)