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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Hormones and synthetic substitutes  /  Pharmaceutical  /  Organic Intermediates
3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride structure
3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride structure

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
CAS No.:762240-92-6
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+
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

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