(R,S)-N-Ethylnornicotine - ≥95% , CAS No.86900-39-2

CAS: 86900-39-2 Cat. No.: R331375 Molecular Weight: 176.26 PubChem CID: 4658388

GRADE & PURITY ≥95%

Synonyms

Homonicotine | InChI=1/C11H16N2/c1-2-13-8-4-6-11(13)10-5-3-7-12-9-10/h3,5,7,9,11H,2,4,6,8H2,1H3 | VXSLBTSUIZUVFX-UHFFFAOYSA- | 3-(1-ethylpyrrolidin-2-yl)pyridine | DTXSID20405316 | SCHEMBL157171 | 3-(1-Ethyl-2-pyrrolidinyl)pyridine | CHEBI:125389 | BRD-A3

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

(R,S)-N-Ethyl Nornicotine is a homologue of Nicotine and a Nornicotine derivative having vasoconstrictor action.

Specifications

Synonyms

Homonicotine | InChI=1/C11H16N2/c1-2-13-8-4-6-11(13)10-5-3-7-12-9-10/h3, 5, 7, 9, 11H, 2, 4, 6, 8H2, 1H3 | VXSLBTSUIZUVFX-UHFFFAOYSA- | 3-(1-ethylpyrrolidin-2-yl)pyridine | DTXSID20405316 | SCHEMBL157171 | 3-(1-Ethyl-2-pyrrolidinyl)pyridine | CHEBI:125389 | BRD-A3

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN1CCCC1C2=CN=CC=C2
• IUPAC Name: 3-(1-ethylpyrrolidin-2-yl)pyridine
• InChIKey: VXSLBTSUIZUVFX-UHFFFAOYSA-N
• INCHI: 1S/C11H16N2/c1-2-13-8-4-6-11(13)10-5-3-7-12-9-10/h3,5,7,9,11H,2,4,6,8H2,1H3
• Isomeric SMILES: CCN1CCCC1C2=CN=CC=C2
• PubChem CID: 4658388
• Molecular Weight: 176.26

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: Alkaloids and derivatives Aralkylamines N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidinylpyridine - Alkaloid or derivatives - Aralkylamine - N-alkylpyrrolidine - Heteroaromatic compound - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Molecular Weight: 176.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 176.131 Da
• Monoisotopic Mass: 176.131 Da
• Topological Polar Surface Area: 16.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 158.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1