(+)-Epibatidine dihydrochloride - ≥99% , CAS No.166374-43-2

CAS: 166374-43-2 Cat. No.: E1294094 Molecular Weight: 208.6923646 EC Number: 634-094-5 PubChem CID: 21946437

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Action Type

AGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CC2C(CC1N2)C3=CN=C(C=C3)Cl.Cl.Cl
• IUPAC Name: 2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane;dihydrochloride
• InChIKey: DGNNWUINALNROG-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClN2.2ClH/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8;;/h1,4,6,8-10,14H,2-3,5H2;2*1H
• Isomeric SMILES: C1CC2C(CC1N2)C3=CN=C(C=C3)Cl.Cl.Cl
• PubChem CID: 21946437
• Molecular Weight: 208.6923646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Epibatidine analogues

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Epibatidine analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Epibatidine analogues
• Alternative Parents: Pyrrolidinylpyridines Aralkylamines 2-halopyridines Aryl chlorides Pyrrolidines Heteroaromatic compounds Dialkylamines Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Epibatidine-skeleton - Pyrrolidinylpyridine - 2-halopyridine - Aralkylamine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Pyrrolidine - Azacycle - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Hydrochloride - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as epibatidine analogues. These are compounds containing an epibatidine moiety, with a structure characterized by a 2-chloropyridine moiety connected to an 7-azabicyclo[2.2.1]heptane in exo position.
• 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

• Molecular Weight: 281.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 280.03 Da
• Monoisotopic Mass: 280.03 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 221.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3