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Niraparib Impurity 6

CAT: 1596-AR-N08801-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N08801-04Size:100 Units
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CAS Number
2308483-85-2
Synonyms
(3S) -3- (4-Nitrophenyl) -1-[ (1S) -1-phenylethyl]piperidine
Molecular Formula
C13H18N4O3
Molecular Weight
310.40
API Name
Niraparib

Chemical Information

(3S)-3-(4-nitrophenyl)-1-[(1S)-1-phenylethyl]piperidine
CAS Number2308483-85-2
PubChem CID155382259
IUPAC Name(3S)-3-(4-nitrophenyl)-1-[(1S)-1-phenylethyl]piperidine
Molecular FormulaC19H22N2O2
Molecular Weight310.4
XLogP4.2
Topological Polar Surface Area49.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity381
SMILES
C[C@@H](C1=CC=CC=C1)N2CCC[C@H](C2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H22N2O2/c1-15(16-6-3-2-4-7-16)20-13-5-8-18(14-20)17-9-11-19(12-10-17)21(22)23/h2-4,6-7,9-12,15,18H,5,8,13-14H2,1H3/t15-,18+/m0/s1
InChIKey
FQZBXKIFYSYYFM-MAUKXSAKSA-N
Chemical Structure
2D Structure
2D structure of (3S)-3-(4-nitrophenyl)-1-[(1S)-1-phenylethyl]piperidine
CAS: 2308483-85-2
CID: 155382259
Formula: C19H22N2O2
MW: 310.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight310.4
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass310.168127949
Monoisotopic Mass310.168127949
Topological Polar Surface Area49.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity381
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes