2-azabicyclo[2.2.2]octan-3-one - ≥97% , CAS No.3306-69-2

CAS: 3306-69-2 Cat. No.: A176151 Molecular Weight: 125.171 EC Number: 830-572-4

GRADE & PURITY ≥97%

Synonyms

Z926909656 | EN300-59958 | AS-34454 | (1r,4r)-2-azabicyclo[2.2.2]octan-3-one | 4-Aminocyclohexanecarboxylic acid lactam | STL453938 | 2-Aza-bicyclo[2.2.2]octan-3-one | 2-Azabicyclo[2.2.2]octan-3-one | 3-azabicyclo[2.2.2]octan-2-one | InChI=1/C7H11NO/c9-7-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Z926909656 | EN300-59958 | AS-34454 | (1r, 4r)-2-azabicyclo[2.2.2]octan-3-one | 4-Aminocyclohexanecarboxylic acid lactam | STL453938 | 2-Aza-bicyclo[2.2.2]octan-3-one | 2-Azabicyclo[2.2.2]octan-3-one | 3-azabicyclo[2.2.2]octan-2-one | InChI=1/C7H11NO/c9-7-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2CCC1C(=O)N2
• IUPAC Name: 2-azabicyclo[2.2.2]octan-3-one
• InChIKey: CZVSOFLNEUYJRJ-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO/c9-7-5-1-3-6(8-7)4-2-5/h5-6H,1-4H2,(H,8,9)
• Isomeric SMILES: C1CC2CCC1C(=O)N2
• Molecular Weight: 125.171
• Reaxy-Rn: 112514
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinones
• Alternative Parents: Delta lactams Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Delta-lactam - Piperidinone - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinones. These are compounds containing a piperidine ring which bears a ketone.
• 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

• Sensitivity: moisture sensitive
• Molecular Weight: 125.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 125.084 Da
• Monoisotopic Mass: 125.084 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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