Apixaban Impurity

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CAS Number

536759-91-8

Synonyms

4,5,6,7-Tetrahydro-1- (4-methoxyphenyl) -6- (4-nitrophenyl) -7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

Molecular Formula

C22H20N4O6

Molecular Weight

436.42

API Name

Apixaban

Chemical Information

Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate

CAS Number	536759-91-8
PubChem CID	11711790
IUPAC Name	ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
Molecular Formula	C22H20N4O6
Molecular Weight	436.4
XLogP	3.6
Topological Polar Surface Area	119
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	32
Formal Charge	0
Complexity	699

SMILES

CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3

InChIKey

RQNAOIQEGPVYTC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 536759-91-8

CID: 11711790

Formula: C22H20N4O6

MW: 436.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	436.4
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	436.13828437
Monoisotopic Mass	436.13828437
Topological Polar Surface Area	119 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	699
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
AR-A02248-01	Apixaban Chloro Impurity
AR-A02252-01	Apixaban Methyl Impurity
AR-A06838-01	Apixaban Dimer Impurity
AR-A02267-01	Apixaban Formyl Impurity
AR-A02249-01	Apixaban Amide Impurity
AR-A06770-01	Apixaban Ethoxy Impurity
AR-A04956-01	Apixaban Nitroso Impurity 5
AR-A04957-01	Apixaban Nitroso Impurity 8
AR-A04678-01	Apixaban Isopropyl Ester Impurity
AR-A04646-01	Apixaban 5-Bromopentanamide Impurity