Basic information
- CAS
2055-23-4- Standard SMILES
CNCCCC(=O)c1cccnc1- InChIKey
SGDIDUFQYHRMPR-UHFFFAOYSA-N- Molecular formula
- C10H14N2O
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.11061307
Overview
Pseudooxynicotine is an aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group. It is a pyridine alkaloid and an aminoacylpyridine. It is a conjugate base of a pseudooxynicotinium(1+).
Names & identifiers
- Preferred name
- Pseudooxynicotine
- IUPAC
- 4-(methylamino)-1-pyridin-3-ylbutan-1-one
- English name
- 4-methylamino-1-pyridin-3-yl-butan-1-one
- Molecular formula
- C10H14N2O
- Molecular weight
- 178.23
Names & synonyms
pseudooxynicotine2055-23-44-(methylamino)-1-(pyridin-3-yl)butan-1-one1-butanone, 4-(methylamino)-1-(3-pyridinyl)-1NJL277R65CHEBI:37753DTXSID80174551RefChem:176972DTXCID90970424-(methylamino)-1-(3-pyridyl)-1-butanone4-(methylamino)-1-pyridin-3-ylbutan-1-one4-(methylamino)-1-(3-pyridinyl)-1-butanone
Show more names
Nicotine Impurity 2
4-(Methyl-d3-amino)-1-(3-pyridyl)-1-butanone DihydrochlorideUNII-1NJL277R654-methylamino-1-pyridin-3-yl-butan-1-oneSCHEMBL5415831CHEMBL3544721SCHEMBL29422892MFCD09859673EBC-241024
Database identifiers
- CAS
2055-23-4- PubChem CID
- 434
- DTXSID
DTXSID80174551- ChEMBL
CHEMBL3544721- ChEBI
CHEBI:37753- UNII
- 1NJL277R65
- Nikkaji
- J1.264.113C
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 42 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 159
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- FDA UNII
- 1 NJL277R65 · 1NJL277R65
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-(Methylamino)-1-(3-pyridyl)-1-butanone is a known thirdhand smoke metabolite of Nicotine.
Cellular LocationsMembrane
Upstream & downstream products
Downstream products
Suppliers5 total
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
沈阳莫德医药科技有限公司024-23982345 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
Additional notes
DefinitionChEBI: An aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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