2-Azabicyclo(3.2.1)octane , CAS No.279-79-8

CAS: 279-79-8 Cat. No.: A1039289 Molecular Weight: 111.180 EC Number: 969-102-9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2CC1CCN2
• IUPAC Name: 2-azabicyclo[3.2.1]octane
• InChIKey: ASUQYWCXZRNVRW-UHFFFAOYSA-N
• INCHI: 1S/C7H13N/c1-2-7-5-6(1)3-4-8-7/h6-8H,1-5H2
• Molecular Weight: 111.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Piperidines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azepane - Piperidine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• 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: 111.180 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 111.105 Da
• Monoisotopic Mass: 111.105 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 90.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1