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(2'S) -Nicotine-1-oxide

CAT: 0931-T85296-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T85296-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2820-55-5
Target
Others, Drug Metabolite
Related Pathways
Others, Metabolism
Bioactivity
(2'S) -Nicotine-1-oxide, a nicotine metabolite, arises from the liver's metabolism of nicotine via the cytochrome P450 (CYP) isoform CYP2A6. It has been identified in human sperm and semen.
Smiles
CN1CCC[C@H]1c1ccc[n+]([O-])c1
Molecular Formula
C10H14N2O
Molecular Weight
178.235
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

nicotine N-oxide

(S)-nicotine 1-N-oxide is a member of the class of pyridine N-oxides obtained by oxidation of the pyridine nitrogen of (S)-nicotine. It is a member of pyridine N-oxides and a N-alkylpyrrolidine. It is functionally related to a (S)-nicotine.

CAS Number2820-55-5
PubChem CID211457
IUPAC Name3-[(2S)-1-methylpyrrolidin-2-yl]-1-oxidopyridin-1-ium
Molecular FormulaC10H14N2O
Molecular Weight178.23
XLogP0.2
Topological Polar Surface Area28.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity174
SMILES
CN1CCC[C@H]1C2=C[N+](=CC=C2)[O-]
InChI
InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3/t10-/m0/s1
InChIKey
YHXKVHQFWVYXIC-JTQLQIEISA-N
Chemical Structure
2D Structure
2D structure of nicotine N-oxide
CAS: 2820-55-5
CID: 211457
Formula: C10H14N2O
MW: 178.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.23
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass178.110613074
Monoisotopic Mass178.110613074
Topological Polar Surface Area28.7 Ų
Heavy Atom Count13
Formal Charge0
Complexity174
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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Alternative Products

CatalogName
N2561-90X(1’S,2'S) -Nicotine 1'-Oxide ((1’S,2'S) -trans-Nicotine 1'-Oxide)
MBS6058380-01(1'S,2'S)-Nicotine 1'-Oxide ((1'S,2'S)-trans-Nicotine 1'-Oxide)
TRC-N428000-50MG(2'S)-Nicotine 1-Oxide
285135-01(2'S) -Nicotine 1-oxide
GTR19232140-01(2'S) -Nicotine-1-oxide
TRC-N427510-100MG(1’S,2'S)-Nicotine 1'-Oxide and (1’R,2'S)-Nicotine 1'-Oxide Mixture
N2561-90Y(1’S,2'S) -Nicotine 1'-Oxide and (1’R,2'S) -Nicotine 1'-Oxide Mixture
sc-213565(1'S,2'S) -Nicotine 1'-Oxide and (1'R,2'S) -Nicotine 1'-Oxide Mixture
MBS6114259-01(1'S,2'S)-Nicotine 1'-Oxide and (1'R,2'S)-Nicotine 1'-Oxide Mixture
FN26201(1'S,2'S) -Nicotine 1'-oxide

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