Basic information
- CAS
63551-14-4- Standard SMILES
C[N+]1([O-])CCCC1c1cccnc1- InChIKey
RWFBQHICRCUQJJ-UHFFFAOYSA-N- Molecular formula
- C10H14N2O
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.11061307
Overview
Nicotine N(1')-oxide is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is a member of pyridines and a member of pyrrolidine N-oxides. It derives from a hydride of a nicotine.
Names & identifiers
- Preferred name
- 3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine
- IUPAC
- 3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine
- English name
- 3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine
- Molecular formula
- C10H14N2O
- Molecular weight
- 178.23
Names & synonyms
Nicotine 1-N-oxide63551-14-4Nicotine-1'-oxide3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridineDTXSID6012627243-(1-Methyl-2-pyrrolidinyl)pyridine, N-oxideRefChem:273208DTXCID20815239112-181-43-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridinenicotine N(1')-oxide1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide
Show more names
Nicotine-1'-N-oxideNicotine EP Impurity Erac-NicotineEPImpurityEPyridine, 3-(1-methyl-1-oxido-2-pyrrolidinyl)-rac-Nicotine EP Impurity E (rac-Nicotine-1'-Oxide)Nicotine-N-Oxide/ 3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine
3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate(-)-Nicotine 1'-oxide(1's,2's)-Nicotine-N'-oxideOxynicotinnicotine 1'-oxide1'-oxide NicotineNicotine impurity 5
Database identifiers
- CAS
63551-14-4- PubChem CID
- 409
- DTXSID
DTXSID601262724- ChEBI
CHEBI:30734- EC Number
- 112-181-4
- Nikkaji
- J988.500E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 31 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
Chemical ClassesStimulant
LogP1.17
Solubility1000 mg/mL
Melting Point-79 °C
Physical DescriptionLiquid
Physicochemical properties
- pka
- 4.63 · 4.63±0.40(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Chemistry & industry
Pharmacology
Metabolism/MetabolitesNicotine N'oxide is a known thirdhand smoke metabolite of Nicotine.
Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
Metabolite PathwaysNicotine Action Pathway
Suppliers8 total
济南百隆化学有限公司[email protected] · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
珠海安哲生物科技有限公司13169972583 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
BOC Sciences16314854226 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
Additional notes
DefinitionChEBI: Nicotine N(1')-oxide is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is a member of pyrrolidine N-oxides and a member of pyridines. It derives from a hydride of a nicotine.
Related reactions
2 records
Compound notes
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