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491-26-9

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Basic Information
CAS No.: 491-26-9
Name: SNICOTINEN1OXIDE
Article Data: 11
Molecular Structure:
Molecular Structure of 491-26-9 (SNICOTINEN1OXIDE)
Formula: C10H14N2O
Molecular Weight: 178.234
Synonyms: nicotine-N-oxide;nicotine 1'-oxide;(1'S,2'S)-NICOTINE 1'-OXIDE;3-(1-methyl-1-oxy-pyrrolidin-2-yl)-pyridine;3-(1-Methyl-1-oxy-pyrrolidin-2-yl)-pyridin;
Hazard Symbols: A poison.
Safety: A poison by intravenous route. Moderately toxic by subcutaneous route. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 42.32000
LogP: 1.81970
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Chemistry

Molecule structure of Nicotine-N'-oxide (CAS NO.491-26-9) :

IUPAC Name: 3-[(2S)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]pyridine 
Molecular Weight: 178.23096 g/mol
Molecular Formula: C10H14N2O
XLogP3-AA: 0.7
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 178.110613
MonoIsotopic Mass: 178.110613
Topological Polar Surface Area: 36
Heavy Atom Count: 13
Complexity: 186
Defined Atom StereoCenter Count: 1
Undefined Atom StereoCenter Count: 1
Canonical SMILES: C[N+]1(CCCC1C2=CN=CC=C2)[O-]
Isomeric SMILES: C[N+]1(CCC[C@H]1C2=CN=CC=C2)[O-]
InChIKey of Nicotine-N'-oxide (CAS NO.491-26-9) : RWFBQHICRCUQJJ-NUHJPDEHSA-N

Toxicity Data With Reference

1.    

mic-uns 0.098 mg/L/16H

     MUREAV    Mutation Research. 492 (2001),13.
2.    

orl-mus LD50:195 mg/kg

     FATOAO    Farmakologiya i Toksikologiya (Moscow). 24 (1961),534.
3.    

scu-mus LD50:730 mg/kg

     FATOAO    Farmakologiya i Toksikologiya (Moscow). 24 (1961),534.
4.    

ivn-mus LD50:60 mg/kg

     FATOAO    Farmakologiya i Toksikologiya (Moscow). 24 (1961),534.

Safety Profile

A poison by intravenous route. Moderately toxic by subcutaneous route. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

 Nicotine-N'-oxide (CAS NO.491-26-9) is also called Snicotinen1oxide ; (2S)-1-Methyl-2-(3-pyridyl)pyrrolidine 1-oxide ; N-Oxynicotine ; Nicotine 1'-N-oxide ; Oxynicotine ; Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, N-oxide, (2s)- .