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762240-92-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:67736 http://www.chembase.cn/molecule-67736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
762240-92-6
MDL Number
MFCD09817638
PubChem SID
162033471
PubChem CID
11961371

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3178045  LogD (pH = 7.4) -0.23367569 
Log P -0.1666161  Molar Refractivity 40.1826 cm3
Polarizability 13.97318 Å3 Polar Surface Area 42.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
236-246°C expand Show data source
Hydrophobicity(logP)
-0.844 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T791810 external link
Sitagliptin intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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