Niraparib Impurity 7 (E-Isomer)

CAT: 1596-AR-N08802-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-N08802-01Size:10 Units

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CAS Number

68109-89-7

Synonyms

Methyl (E) -3- (2- (dimethylamino) vinyl) -2-nitrobenzoate

Molecular Formula

C13H20N4O

Molecular Weight

250.25

API Name

Niraparib

Chemical Information

Benzoic acid, 3-[(1E)-2-(dimethylamino)ethenyl]-2-nitro-, methyl ester

CAS Number	68109-89-7
PubChem CID	771483
IUPAC Name	methyl 3-[(E)-2-(dimethylamino)ethenyl]-2-nitrobenzoate
Molecular Formula	C12H14N2O4
Molecular Weight	250.25
XLogP	2.2
Topological Polar Surface Area	75.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	335

SMILES

CN(C)/C=C/C1=C(C(=CC=C1)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C12H14N2O4/c1-13(2)8-7-9-5-4-6-10(12(15)18-3)11(9)14(16)17/h4-8H,1-3H3/b8-7+

InChIKey

PPCHVJGFXSDKDO-BQYQJAHWSA-N

Chemical Structure

2D Structure

CAS: 68109-89-7

CID: 771483

Formula: C12H14N2O4

MW: 250.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	250.25
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	250.09535693
Monoisotopic Mass	250.09535693
Topological Polar Surface Area	75.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	335
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-N08803-01	Niraparib Impurity 7 (Mixture of Isomers)
AR-B08232-01	Bempedoic Acid 7-ene Impurity (E Isomer)
AR-N08800-01	Niraparib Impurity 5
AR-B06266-01	Benserazide Impurity 18 (E, E Isomer)
AR-N08799-01	Niraparib Impurity 4
AR-N08798-01	Niraparib Impurity 3
AR-N08797-01	Niraparib Impurity 2
AR-N08801-01	Niraparib Impurity 6
AR-C01830-01	Cefixime Impurity B (E-isomer)
AR-O08993-01	Olaparib Impurity 26 (E-Isomer)