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(2'S) -Nicotine 1-oxide

CAT: 0804-HY-W653822-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W653822-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(2'S) -Nicotine 1-oxide ((2S) -Nicotine 1-N-oxide) is an alkaloid N-oxide, which is found in leaves, stems and roots of Nicotiana tabacum[1].
CAS Number
2820-55-5
Product Name Alternative
(2S) -Nicotine 1-N-oxide
UNSPSC
12352005
Hazard Statement
H315-H319
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Smiles
[O-][N+]1=CC([C@@H]2CCCN2C)=CC=C1
Molecular Formula
C10H14N2O
Molecular Weight
178.23
Precautions
P264-P280-P302+P352-P305+P351+P338-P362+P364
References & Citations
[1]Testa B, et al. A reappraisal of the stereoselective metabolism of nicotine to nicotine-1'-N-oxide. Xenobiotica. 1976 Sep;6 (9) :553-6.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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N2561-90X(1’S,2'S) -Nicotine 1'-Oxide ((1’S,2'S) -trans-Nicotine 1'-Oxide)
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T85296-01(2'S) -Nicotine-1-oxide
285135-01(2'S) -Nicotine 1-oxide
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N2561-90Y(1’S,2'S) -Nicotine 1'-Oxide and (1’R,2'S) -Nicotine 1'-Oxide Mixture
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MBS6114259-01(1'S,2'S)-Nicotine 1'-Oxide and (1'R,2'S)-Nicotine 1'-Oxide Mixture
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