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(2'S)-Nicotine 1-Oxide

CAT: 0572-TRC-N428000-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N428000-100MGSize:100 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
Hazard Statement
Toxic if swallowed; UN number: UN1655; Packing Group: III
Purity
>95% (GC)
Smiles
CN1CCC[C@H]1c2ccc[n+]([O-])c2
Molecular Formula
C10 H14 N2 O
Molecular Weight
178.23
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
Additionnal Information
IUPAC name: 3-[(2S)-1-methylpyrrolidin-2-yl]-1-oxidopyridin-1-ium
Shipping Conditions
Room Temperature
Storage Conditions
+4°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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CatalogName
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TRC-N415000-0.5ML(1'RS,2'S)-Nicotine 1,1'-Di-N-Oxide [20% in ethanol]
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TRC-N412450-5ML(S)-(-)-Nicotine
TRC-N412450-25ML(S)-(-)-Nicotine

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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)
T85296-01(2'S) -Nicotine-1-oxide
285135-01(2'S) -Nicotine 1-oxide
MBS6020960-01(2'S)-Nicotine 1-Oxide
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
HY-N8723-01(1′S,2′S) -Nicotine-1'-oxide

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