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

Iupac Name：3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride

Molecular Weight：228.6

Introduction: Sitagliptin intermediate 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochlorideSupplier View more+

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1. Names and Identifiers

1.1 Name: 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
1.2 Synonyms: 1,2,4-Triazolo[4,3-a]pyrazine, 5,6,7,8-tetrahydro-3-(trifluoromethyl)- 1,2,4-Triazolo[4,3-a]pyrazine,5,6,7,8-tetrahydro-3-(trifluoroMethyl)-,hydrochloride(1:1) 3 - (three fluorinated Methyl) - 5,6,7,8 - four hydrogen - triazole 4-trichlorobenzene [1] and [4, 3 - alpha] pyrazine hydrochloride 3-(TRIFLUOROMETHYL)-5,6,7,8- TETRAHYDRO[1,2,4]TRIAZOLO[4,3- 3-(Trifluoromethyl)-5,6,7,8,-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine HCl 3-(Trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine,hydrochloride 3-trifluoro Methyl-[1,2,4]triazole[4,3-a]piperazine hydrochloride Sitagliptin Impurity 64 Sitagliptin interMediate A Sitagliptin Triazole Hydrochloride T56 AN CNN GM&TJ BXFFF

1.3 CAS No.: 762240-92-6

1.4 CID: 11961371

1.5 EINECS(EC#): 616-309-4

1.6 Molecular Formula: C6H8ClF3N4 (isomer)

1.7 Inchi: InChI=1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H

1.8 InChkey: AQCSCRYRCRORET-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CN2C(=NN=C2C(F)(F)F)CN1.Cl

1.10 Isomers Smiles: C1CN2C(=NN=C2C(F)(F)F)CN1.Cl

2. Properties

3.1 Density: 1.7±0.1 g/cm3

3.1 Melting point: 236-246°C

3.1 Boiling point: 266.2 °C at 760 mmHg

3.1 Refractive index: 1.607

3.1 Flash Point: 114.8 °C

3.1 Precise Quality: 228.03900

3.1 PSA: 42.74000

3.1 logP: 1.53090

3.1 Appearance: White to Light yellow powder to crystal

3.2 Chemical Properties: White Solid

3.3 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Use and Manufacturing

4.1 Storage: Keep Cold.

4.2 Usage: Sitagliptin intermediate 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochlorideSupplier

4. Safety and Handling

5.1 Hazard Codes: T

5.1 Risk Statements: 25

5.1 Safety Statements: 45

5.1 RIDADR: UN2811

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. Other Information

6.0 Chemical Properties: White Solid

6.1 Uses: Sitagliptin intermediate

7. Computational chemical data

Molecular Weight：228.6g/mol
Molecular Formula：C₆H₈ClF₃N₄
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：228.0389585
Monoisotopic Mass：228.0389585
Complexity：195
Rotatable Bond Count：0
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：42.7
Heavy Atom Count：14
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2

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