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5-Hydroxynorcotinine

CAT: 1596-AR-C03653-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C03653-02Size:25 Units
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CAS Number
118995-82-7
Synonyms
5-hydroxy-5- (pyridin-3-yl) pyrrolidin-2-one;5'-Hydroxynorcotinine
Molecular Formula
C9H10N2O2
Molecular Weight
178.19
API Name
Cotinine

Chemical Information

5-Hydroxynorcotinine
CAS Number118995-82-7
PubChem CID85580763
IUPAC Name5-hydroxy-5-pyridin-3-ylpyrrolidin-2-one
Molecular FormulaC9H10N2O2
Molecular Weight178.19
XLogP-0.7
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity220
SMILES
C1CC(NC1=O)(C2=CN=CC=C2)O
InChI
InChI=1S/C9H10N2O2/c12-8-3-4-9(13,11-8)7-2-1-5-10-6-7/h1-2,5-6,13H,3-4H2,(H,11,12)
InChIKey
VWLWFHHMCNYRFT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxynorcotinine
CAS: 118995-82-7
CID: 85580763
Formula: C9H10N2O2
MW: 178.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.19
XLogP3-0.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass178.074227566
Monoisotopic Mass178.074227566
Topological Polar Surface Area62.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity220
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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