Sitagliptin Impurity 55

CAT: 1596-AR-S10531-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-S10531-06Size:250 Units

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CAS Number

262609-08-5

Molecular Formula

C13H13F3O4

Molecular Weight

290.24

API Name

Sitagliptin

Chemical Information

Propanedioic acid, (2,4,5-trifluorophenyl)-, diethyl ester

CAS Number	262609-08-5
PubChem CID	11507546
IUPAC Name	diethyl 2-(2,4,5-trifluorophenyl)propanedioate
Molecular Formula	C13H13F3O4
Molecular Weight	290.23
XLogP	2.9
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	20
Formal Charge	0
Complexity	333

SMILES

CCOC(=O)C(C1=CC(=C(C=C1F)F)F)C(=O)OCC

InChI

InChI=1S/C13H13F3O4/c1-3-19-12(17)11(13(18)20-4-2)7-5-9(15)10(16)6-8(7)14/h5-6,11H,3-4H2,1-2H3

InChIKey

JLRYTDXBEUBXCT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 262609-08-5

CID: 11507546

Formula: C13H13F3O4

MW: 290.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	290.23
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	290.07659338
Monoisotopic Mass	290.07659338
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	333
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