N-Nitrosoanatabine , CAS No.887407-16-1

CAS: 887407-16-1 Cat. No.: N1448452 Molecular Weight: 189.21 EC Number: 687-816-6 PubChem CID: 528366

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

(R,S)-N-Nitrosoanatabine (N-NAT) is a tobacco-specific nitrosamine (TSNA) that has been found in tobacco, tobacco products, and electronic cigarettes. The (S) enantiomer comprises approximately 80% of the N-NAT found in commercial and research cigarettes and smokeless tobacco.3 Unlike other TSNAs, N-NAT is not carcinogenic in rats when administered at doses of 1, 3, and 9 mmol/kg.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1C=CCN(C1C2=CN=CC=C2)N=O
• IUPAC Name: 3-(1-nitroso-3,6-dihydro-2H-pyridin-2-yl)pyridine
• InChIKey: ZJOFAFWTOKDIFH-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2
• Isomeric SMILES: C1C=CCN(C1C2=CN=CC=C2)N=O
• WGK Germany: 3
• PubChem CID: 528366
• Molecular Weight: 189.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyridines
• Alternative Parents: Heteroaromatic compounds Organic N-nitroso compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyridine - Heteroaromatic compound - Organic n-nitroso compound - Organic nitroso compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyridines. These are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y