Sitagliptin Impurity A

CAT: 1299-RM-S200701-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S200701-02Size:25 mg

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CAS Number

877402-45-4

Synonyms

3- (trifluoromethyl) -6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8 (5H) -one

Molecular Formula

C6H5F3N4O

Molecular Weight

206.13

Target Alternative Name

Sitagliptin

Product Name Synonym

3- (trifluoromethyl) -6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8 (5H) -one

Chemical Information

3-(Trifluoromethyl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one

CAS Number	877402-45-4
PubChem CID	68520577
IUPAC Name	3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
Molecular Formula	C6H5F3N4O
Molecular Weight	206.13
XLogP	-0.3
Topological Polar Surface Area	59.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	256

SMILES

C1CN2C(=NN=C2C(F)(F)F)C(=O)N1

InChI

InChI=1S/C6H5F3N4O/c7-6(8,9)5-12-11-3-4(14)10-1-2-13(3)5/h1-2H2,(H,10,14)

InChIKey

RJNNTMBQPSTNQP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 877402-45-4

CID: 68520577

Formula: C6H5F3N4O

MW: 206.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	206.13
XLogP3	-0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	206.04154528
Monoisotopic Mass	206.04154528
Topological Polar Surface Area	59.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	256
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-S072009-01	Sitagliptin Ketoamide Impurity
RM-S072008-01	Sitagliptin Enamine Impurity
RM-S072006-01	Sitagliptin EP Impurity A
RM-S200807-01	Sitagliptin Nttp Impurity
RM-S200735-01	Sitagliptin Defluoro Impurity 4
RM-S200861-01	Sitagliptin Nitroso Impurity 161
RM-S200860-01	Sitagliptin Nitroso Impurity 160
RM-S200859-01	Sitagliptin Nitroso Impurity 159
RM-S072007-01	Sitagliptin N-Acetyl Impurity
RM-S200734-01	Sitagliptin Defluoro Impurity 3