4-(Acetoxymethylnitrosamino)-1-(3-pyridyl)-1-butanone

Base Information

• Chemical Name: 4-(Acetoxymethylnitrosamino)-1-(3-pyridyl)-1-butanone
• CAS No.: 127686-49-1
• Molecular Formula: C12H15 N3 O4
• Molecular Weight: 265.267
• DSSTox Substance ID: DTXSID20155627
• Nikkaji Number: J346.126B
• Wikidata: Q83023573
• Mol file: 127686-49-1.mol

Synonyms:4-(acetoxymethylnitrosamino)-1-(3-pyridyl)-1-butanone;NNKOAc

Chemical Property of 4-(Acetoxymethylnitrosamino)-1-(3-pyridyl)-1-butanone

Chemical Property:

• Vapor Pressure: 3.12E-09mmHg at 25°C
• Melting Point: 60-62℃
• Boiling Point: 476.2°C at 760 mmHg
• PKA: 3.21±0.10(Predicted)
• Flash Point: 241.8°C
• PSA: 88.93000
• Density: 1.23g/cm³
• LogP: 1.54850
• Storage Temp.: -20?C Freezer
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 265.10625597
• Heavy Atom Count: 19
• Complexity: 322

Purity/Quality:

98%min ^*data from raw suppliers

4-(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCN(CCCC(=O)C1=CN=CC=C1)N=O
• Uses: Potent carcinogen, NKK precursor

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