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Sitagliptin Impurity 167

CAT: 1299-RM-S200867-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S200867-03Size:50 mg
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CAS Number
2674041-36-0
Synonyms
(10R,10aR) -10-hydroxy-10- (2,4,5-trifluorobenzyl) -3- (trifluoromethyl) -5,6,10,10a-tetrahydropyrrolo[1,2-a][1,2,4]triazolo[3,4-c]pyrazin-8 (9H) -one
Molecular Formula
C16H12F6N4O2
Molecular Weight
406.29
Target Alternative Name
Sitagliptin
Product Name Synonym
(10R,10aR) -10-hydroxy-10- (2,4,5-trifluorobenzyl) -3- (trifluoromethyl) -5,6,10,10a-tetrahydropyrrolo[1,2-a][1,2,4]triazolo[3,4-c]pyrazin-8 (9H) -one

Chemical Information

(10R,10aR)-10-hydroxy-10-(2,4,5-trifluorobenzyl)-3-(trifluoromethyl)-5,6,10,10a-tetrahydropyrrolo[1,2-a][1,2,4]triazolo[3,4-c]pyrazin-8(9H)-one
CAS Number2674041-36-0
PubChem CID176476204
IUPAC Name(1R,12R)-12-hydroxy-5-(trifluoromethyl)-12-[(2,4,5-trifluorophenyl)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-10-one
Molecular FormulaC16H12F6N4O2
Molecular Weight406.28
XLogP0.6
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity639
SMILES
C1CN2C(=NN=C2C(F)(F)F)[C@H]3N1C(=O)C[C@@]3(CC4=CC(=C(C=C4F)F)F)O
InChI
InChI=1S/C16H12F6N4O2/c17-8-4-10(19)9(18)3-7(8)5-15(28)6-11(27)25-1-2-26-13(12(15)25)23-24-14(26)16(20,21)22/h3-4,12,28H,1-2,5-6H2/t12-,15-/m1/s1
InChIKey
QYGBYGWCIRMFJY-IUODEOHRSA-N
Chemical Structure
2D Structure
2D structure of (10R,10aR)-10-hydroxy-10-(2,4,5-trifluorobenzyl)-3-(trifluoromethyl)-5,6,10,10a-tetrahydropyrrolo[1,2-a][1,2,4]triazolo[3,4-c]pyrazin-8(9H)-one
CAS: 2674041-36-0
CID: 176476204
Formula: C16H12F6N4O2
MW: 406.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.28
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass406.08644461
Monoisotopic Mass406.08644461
Topological Polar Surface Area71.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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