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Niraparib Impurity 1

CAT: 1299-RM-N090101-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N090101-04Size:100 mg
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CAS Number
1476777-06-6
Synonyms
(S) -2- (4- (piperidin-3-yl) phenyl) -2H-indazole-7-carboxylic acid
Molecular Formula
C19H19N3O2
Molecular Weight
321.38
Target Alternative Name
Niraparib
Product Name Synonym
(S) -2- (4- (piperidin-3-yl) phenyl) -2H-indazole-7-carboxylic acid

Chemical Information

Niraparib metabolite M1
CAS Number1476777-06-6
PubChem CID118737587
IUPAC Name2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxylic acid
Molecular FormulaC19H19N3O2
Molecular Weight321.4
XLogP0.6
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity450
SMILES
C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)O
InChI
InChI=1S/C19H19N3O2/c23-19(24)17-5-1-3-15-12-22(21-18(15)17)16-8-6-13(7-9-16)14-4-2-10-20-11-14/h1,3,5-9,12,14,20H,2,4,10-11H2,(H,23,24)/t14-/m1/s1
InChIKey
HDQHGRLURKGIFL-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of Niraparib metabolite M1
CAS: 1476777-06-6
CID: 118737587
Formula: C19H19N3O2
MW: 321.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.4
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass321.147726857
Monoisotopic Mass321.147726857
Topological Polar Surface Area67.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity450
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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