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4-Hydroxy-1-(3-pyridyl)-1-butanone-[4,4-d2]

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General Information
Catalog: BLP-010575
CAS: 154603-21-1
Molecular Formula: C9H9D2NO2
Molecular Weight: 167.20

Chemical Structure

Synonyms	4-Hydroxy-1-(3-pyridyl)-1-butanone-4,4-D2; HPB-4,4-d2; 4-hydroxy-1-pyridin-3-ylbutan-1-one-d2; 4-Oxo-4-(3-pyridyl)-1-butanol-d2; 4-(3-pyridyl)-4-oxobutanol-d2
IUPAC Name	4,4-dideuterio-4-hydroxy-1-pyridin-3-ylbutan-1-one
Related CAS	59578-62-0 (unlabelled)
Isomeric SMILES	[2H]C([2H])(CCC(=O)C1=CN=CC=C1)O
Canonical SMILES	C1=CC(=CN=C1)C(=O)CCCO
InChI	InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2/i6D2
InChI Key	KTXUGZHJVRHQGP-NCYHJHSESA-N
Melting Point	41-43°C
Purity	≥99%; ≥97% atom D
Solubility	Soluble in Acetone, Chloroform, DMSO, Water
Appearance	Off-white to Pale Beige Solid
Application	A tobacco-specific nitrosamine adduct and metabolite of NNK, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone.
Storage	Store at -20°C under inert atmosphere