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NNK-[d3]

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General Information
Catalog: BLP-012238
CAS: 86270-92-0
Molecular Formula: C10H10D3N3O2
Molecular Weight: 210.25

Chemical Structure

Description	NNK-[d3] 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-(Methyl-d3-nitrosamino)-1-(3-pyridyl)-1-butanone; 1-Butanone, 4-((methyl-d3)nitrosoamino)-1-(3-pyridinyl)-; NNK-d3
IUPAC Name	N-(4-oxo-4-pyridin-3-ylbutyl)-N-(trideuteriomethyl)nitrous amide
Related CAS	64091-91-4 (unlabelled)
Isomeric SMILES	[2H]C([2H])([2H])N(CCCC(=O)C1=CN=CC=C1)N=O
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/i1D3
InChI Key	FLAQQSHRLBFIEZ-FIBGUPNXSA-N
Boiling Point	423.9°C at 760 mmHg
Melting Point	70-72°C
Purity	98% atom D
Density	1.17 g/cm3
Solubility	Soluble in Chloroform, Methanol
Appearance	Off-white to Light Brown Solid
Storage	Store at -20°C