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Nicotine 1'-N-oxide

CAT: 0931-TN4655-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4655-01Size:1 mg
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CAS Number
51095-86-4
Target
Others
Related Pathways
Others
Purity
0.994
Bioactivity
Nicotine 1'-N-oxide ((1′S,2′S) -Nicotine-1'-oxide) is a derivative of nicotine obtained from tobacco smoke condensate.
Smiles
CN1(=O)[C@H](C=2C=CC=NC2)CCC1
Molecular Formula
C10H14N2O
Molecular Weight
178.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-((1S,2S)-1-Methyl-1-oxido-2-pyrrolidinyl)pyridine

Trans-(S)-nicotine N(1')-oxide is an (S)-nicotine N1'-oxide in which the N1'-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3.

CAS Number51095-86-4
PubChem CID12313859
IUPAC Name3-[(1S,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-JQWIXIFHSA-N
Chemical Structure
2D Structure
2D structure of 3-((1S,2S)-1-Methyl-1-oxido-2-pyrrolidinyl)pyridine
CAS: 51095-86-4
CID: 12313859
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 Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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