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Nicotine EP Impurity E

CAT: 1299-RM-N090305-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N090305-03Size:50 mg
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CAS Number
491-26-9
Synonyms
(2S) -1-methyl-2- (pyridin-3-yl) pyrrolidine 1-oxide
Molecular Formula
C10H14N2O
Molecular Weight
178.23
Target Alternative Name
Nicotine
Product Name Synonym
(2S) -1-methyl-2- (pyridin-3-yl) pyrrolidine 1-oxide

Chemical Information

Nicotine 1'-N-oxide

(S)-nicotine N(1')-oxide is a nicotine N1'-oxide resulting from the oxidation of the pyrrolidine nitrogen of (S)-nicotine; major species at pH 7.3. It is functionally related to a (S)-nicotine.

CAS Number491-26-9
PubChem CID68107
IUPAC Name3-[(2S)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]pyridine
Molecular FormulaC10H14N2O
Molecular Weight178.23
XLogP0.7
Topological Polar Surface Area31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity186
SMILES
C[N+]1(CCC[C@H]1C2=CN=CC=C2)[O-]
InChI
InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12?/m0/s1
InChIKey
RWFBQHICRCUQJJ-NUHJPDEHSA-N
Chemical Structure
2D Structure
2D structure of Nicotine 1'-N-oxide
CAS: 491-26-9
CID: 68107
Formula: C10H14N2O
MW: 178.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.23
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass178.110613074
Monoisotopic Mass178.110613074
Topological Polar Surface Area31 Ų
Heavy Atom Count13
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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