4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone

Base Information

• Chemical Name: 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone
• CAS No.: 76014-82-9
• Molecular Formula: C10H13 N3 O3
• Molecular Weight: 223.23
• UNII: L9H5BL53ZJ
• DSSTox Substance ID: DTXSID40226924
• Nikkaji Number: J391.717G
• Wikidata: Q27156105
• Mol file: 76014-82-9.mol

Synonyms:76014-82-9;NNK-N-oxide;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone;N-methyl-N-[4-(1-oxidopyridin-1-ium-3-yl)-4-oxobutyl]nitrous amide;4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone N-Oxide;4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone;1-Butanone, 4-(methylnitrosoamino)-1-(1-oxido-3-pyridinyl)-;L9H5BL53ZJ;UNII-L9H5BL53ZJ;SCHEMBL3937508;CHEBI:82588;DTXSID40226924;4-(Methylnitrosoamino)-1-(1-oxido-3-pyridinyl)-1-butanone;AKOS030254262;FT-0672066;C19602;Q27156105;1-BUTANONE, 4-(METHYLNITROSOAMINO)-1-(3-PYRIDINYL)-, N-OXIDE

Chemical Property of 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone

Chemical Property:

• Vapor Pressure: 2.04E-11mmHg at 25°C
• Melting Point: 102-104°C
• Boiling Point: 532.5°C at 760 mmHg
• Flash Point: 275.8°C
• PSA: 75.20000
• Density: 1.22g/cm³
• LogP: 1.69120
• Storage Temp.: -20°C Freezer
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 223.09569129
• Heavy Atom Count: 16
• Complexity: 248

Purity/Quality:

99%min ^*data from raw suppliers

4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(CCCC(=O)C1=C[N+](=CC=C1)[O-])N=O
• Uses: A metabolite of NNK (Cat. #M32575), a tobacco-specific nitrosamine A metabolite of the carcinogen