3-Trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine ( HCl) is a biochemical compound that could be utilized as a biomaterial or organic/chemical reagent for life Science related research.

Physicochemical Properties

Molecular Formula	C6H8CLF3N4
Molecular Weight	228.60
Exact Mass	192.062
CAS #	762240-92-6
PubChem CID	11961371
Appearance	White to off-white solid powder
Density	1.7±0.1 g/cm3
Boiling Point	266.2±50.0 °C at 760 mmHg
Melting Point	236-246ºC
Flash Point	114.8±30.1 °C
Vapour Pressure	0.0±0.5 mmHg at 25°C
Index of Refraction	1.607
LogP	-0.21
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Heavy Atom Count	14
Complexity	195
Defined Atom Stereocenter Count	0
SMILES	Cl[H].FC(C1=NN=C2C([H])([H])N([H])C([H])([H])C([H])([H])N21)(F)F
InChi Key	AQCSCRYRCRORET-UHFFFAOYSA-N
InChi Code	InChI=1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H
Chemical Name	3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
Synonyms	762240-92-6; 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; Sitagliptin Impurity 18; Y0OF5KV5KA; 3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine hydrochloride; UNII-Y0OF5KV5KA; MFCD09817638;
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets	Sitagliptin impurity
ln Vitro	An impurity of Sitagliptin and intermediate for the synthesis of Sitagliptin
References	[1]. A kind of sitagliptin impurity I and preparation method thereof. CN-113979896-A

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (437.45 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (10.94 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (10.94 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (10.94 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.3745 mL	21.8723 mL	43.7445 mL
	5 mM	0.8749 mL	4.3745 mL	8.7489 mL
	10 mM	0.4374 mL	2.1872 mL	4.3745 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.