(2S)-N'-Nitrosonornicotine - ≥95% , CAS No.16543-55-8

CAS: 16543-55-8 Cat. No.: N352418 Molecular Weight: 177.2 EC Number: 803-309-6

GRADE & PURITY ≥95%

Synonyms

SCHEMBL166107 | (S)-3-(1-Nitrosopyrrolidin-2-yl)pyridine | Q55135137 | 1'-Nitroso-1'-demethylnicotine | (2S)-N inverted exclamation mark -Nitrosonornicotine | AKOS025311059 | 1'-Nitrosonornicotine | N'-nitrosonornicotine (NNN) | CCRIS 1218 | NNN | 3-(1-Ni

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

(2S)-N′-Nitrosonornicotine is a derivative of nicotine.

Product Application：

A tobacco alkaloid as risk factor of human cancer.

Specifications

Synonyms

SCHEMBL166107 | (S)-3-(1-Nitrosopyrrolidin-2-yl)pyridine | Q55135137 | 1'-Nitroso-1'-demethylnicotine | (2S)-N inverted exclamation mark -Nitrosonornicotine | AKOS025311059 | 1'-Nitrosonornicotine | N'-nitrosonornicotine (NNN) | CCRIS 1218 | NNN | 3-(1-Ni

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Product Properties

• pKa: pKa: 5.25 (Predicted)

Names and Identifiers

• Pubchem Sid: 504767171
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767171
• Canonical Smiles: C1CC(N(C1)N=O)C2=CN=CC=C2
• IUPAC Name: 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine
• InChIKey: XKABJYQDMJTNGQ-VIFPVBQESA-N
• INCHI: 1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1
• Isomeric SMILES: C1C[C@H](N(C1)N=O)C2=CN=CC=C2
• UN Number: 2810
• Packing Group: I
• Molecular Weight: 177.2
• Reaxy-Rn: 161585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=161585&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrrolidinylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinylpyridines
• Alternative Parents: Pyrrolidines Heteroaromatic compounds Organic N-nitroso compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidinylpyridine - Heteroaromatic compound - Pyrrolidine - Organic n-nitroso compound - Organic nitroso compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
• 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

Chemical and Physical Properties

• Solubility: Soluble in methanol, and chloroform.
• Sensitivity: heat sensitive;Moisture sensitive
• Boil Point(°C): 154° C at 0.2 mmHg
• Melt Point(°C): 47° C
• Molecular Weight: 177.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 177.09 Da
• Monoisotopic Mass: 177.09 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1