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Sitagliptin impurity 2

CAT: 0804-HY-Z4291-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Z4291-02Size:10 mg
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Description
Sitagliptin impurity 2 is an impurity of Sitagliptin.
CAS Number
1803026-58-5
UNSPSC
12352005
Hazard Statement
H315, H319
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
98.61
Smiles
O=C(C/C=C/C1=CC(F)=C(C=C1F)F)N2CC3=NN=C(N3CC2)C(F)(F)F
Molecular Formula
C16H12F6N4O
Molecular Weight
390.28
Precautions
H315, H319
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

(E)-1-(3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-3-en-1-one
CAS Number1803026-58-5
PubChem CID125366354
IUPAC Name(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-3-en-1-one
Molecular FormulaC16H12F6N4O
Molecular Weight390.28
XLogP1.9
Topological Polar Surface Area51
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity574
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C/C=C/C3=CC(=C(C=C3F)F)F
InChI
InChI=1S/C16H12F6N4O/c17-10-7-12(19)11(18)6-9(10)2-1-3-14(27)25-4-5-26-13(8-25)23-24-15(26)16(20,21)22/h1-2,6-7H,3-5,8H2/b2-1+
InChIKey
BLDAVCZELRQXFP-OWOJBTEDSA-N
Chemical Structure
2D Structure
2D structure of (E)-1-(3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-3-en-1-one
CAS: 1803026-58-5
CID: 125366354
Formula: C16H12F6N4O
MW: 390.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.28
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass390.09152999
Monoisotopic Mass390.09152999
Topological Polar Surface Area51 Ų
Heavy Atom Count27
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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