CAS 85352-99-4

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol

Description:

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol, with the CAS number 85352-99-4, is a chemical compound that belongs to the class of nitrosamines, which are known for their potential carcinogenic properties. This substance features a butanol backbone substituted with a methylnitrosamino group and a pyridine derivative, specifically a pyridyl-N-oxide. The presence of the nitrosamino group is significant as it is often associated with biological activity and toxicity. The compound is typically studied in the context of tobacco research, as it is a metabolite of certain tobacco-specific nitrosamines. Its structure suggests it may participate in various chemical reactions, including those involving nucleophilic attack due to the presence of the nitrogen and oxygen atoms. Additionally, the compound's solubility and stability can be influenced by environmental factors, making it relevant in studies of chemical exposure and risk assessment. Overall, this compound exemplifies the complex interactions between chemical structure and biological effects, particularly in the context of carcinogenicity.

Formula: C₁₀H₁₅N₃O₃

InChI: InChI=1S/C10H15N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8,10,14H,3,5-6H2,1H3

InChI key: InChIKey=DKBKTKUNVONEGX-UHFFFAOYSA-N

SMILES: C(CCCN(N=O)C)(O)C1=CN(=O)=CC=C1

Synonyms:

• 3-(4-(methylnitrosoamino)-1-hydroxybutyl)pyridine N-oxide
• 3-Pyridinemethanol, alpha-(3-(methylnitrosoamino)propyl)-, 1-oxide
• 3-Pyridinemethanol, α-[3-(methylnitrosoamino)propyl]-, 1-oxide
• 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol

Controlled Product

CAS: 85352-99-4

Applications A metabolite of NNK (M325750), a tobacco-specific nitrosamine. Carcinogenic.
Not a dangerous good if item is equal to or less than 1g/ml and there is less than 100g/ml in the package
References Hecht, S.S., et al.: Cancer Res., 40, 4144 (1980); Kutzer, C., et al.: J. Chromatog. Sci., 35, 1 (1997)

Formula: C₁₀H₁₅N₃O₃

Color and Shape: Neat

Molecular weight: 225.24

Ref: TR-M325755

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol-d3

Controlled Product

CAS: 85352-99-4

Applications Isotope labelled metabolite of NNK (M325750), a tobacco-specific nitrosamine. Carcinogenic.
References Hecht, S.S., et al.: Cancer Res., 40, 4144 (1980); Kutzer, C., et al.: J. Chromatog. Sci., 35, 1 (1997)

Formula: C₁₀H₁₂D₃N₃O₃

Color and Shape: Neat

Molecular weight: 228.26

Ref: TR-M325757