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CAS 127686-49-1

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4-[(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone

Description:
4-[(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone, identified by its CAS number 127686-49-1, is a synthetic organic compound that belongs to the class of nitrosamines, which are known for their potential carcinogenic properties. This compound features a pyridine ring, which contributes to its aromatic characteristics, and a butanone moiety, indicating the presence of a ketone functional group. The acetoxymethyl and nitrosamino groups suggest that it may participate in various chemical reactions, including nucleophilic substitutions and electrophilic additions. The presence of the nitrosamine structure is particularly significant, as nitrosamines are often formed from the reaction of nitrites with amines, and they are associated with various health risks. The compound's solubility, stability, and reactivity can be influenced by its functional groups and molecular structure. Overall, 4-[(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone serves as a subject of interest in both chemical research and toxicology due to its structural features and potential biological implications.
Formula:C12H15N3O4
InChI:InChI=1S/C12H15N3O4/c1-10(16)19-9-15(14-18)7-3-5-12(17)11-4-2-6-13-8-11/h2,4,6,8H,3,5,7,9H2,1H3
InChI key:InChIKey=PGOGEOISASKDLL-UHFFFAOYSA-N
SMILES:C(CCCN(COC(C)=O)N=O)(=O)C=1C=CC=NC1
Synonyms:
  • 1-Butanone, 4-(((acetyloxy)methyl)nitrosoamino)-1-(3-pyridinyl)-
  • 4-(((Acetyloxy)methyl)nitrosoamino)-1-(3-pyridinyl)-1-butanone
  • 4-((Acetoxymethy)nitrosamino)-1-(3-pyridyl)-1-butanone
  • 4-(Acetoxymethylnitrosamino)-1-(3-pyridyl)-1-butanone
  • 4-(Acetoxymethylnitrosoamino)-1-(3-pyridyl)-1-butanone
  • {Nitroso[4-Oxo-4-(Pyridin-3-Yl)Butyl]Amino}Methyl Acetate
  • 4-[(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone
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