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4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone-[d4]

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4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone-[d4]

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General Information
Catalog: BLP-010504
CAS: 764661-24-7
Molecular Formula: C10H9D4N3O2
Molecular Weight: 211.26

Chemical Structure

Description	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone-[d4] is the labelled analogue of NNK, which is present in the highest concentrations of nitrosamines identified in smokeless tobacco. It may be an important etiology of lung, oral cavity and pancreatic cancer in people who use tobacco products.
Synonyms	4-(Methylnitrosamino)-1-(3-pyridyl-d4)-1-butanone; 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl-d4)-1-butanone; NNK-d4; N-Methyl-N-(4-oxo-4-(pyridin-3-yl-d4)butyl)nitrous amide
IUPAC Name	N-methyl-N-[4-oxo-4-(2,4,5,6-tetradeuteriopyridin-3-yl)butyl]nitrous amide
Related CAS	64091-91-4 (unlabelled)
Canonical SMILES	CN(CCCC(=O)C1=CN=CC=C1)N=O
InChI	InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3/i2D,4D,6D,8D
InChI Key	FLAQQSHRLBFIEZ-MNYIHESISA-N
Melting Point	60-62°C
Purity	≥98%; ≥99% atom D
Solubility	Slightly soluble in Acetonitrile, Chloroform, Ethyl Acetate
Appearance	Off-white to Light Brown Solid
Storage	Store at -20°C under inert atmosphere

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