2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane - ≥97% , CAS No.41959-29-9

CAS: 41959-29-9 Cat. No.: B176454 Molecular Weight: 217.312

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2C(CC1CN2CC3=CC=CC=C3)O
• IUPAC Name: 2-benzyl-2-azabicyclo[2.2.2]octan-6-ol
• InChIKey: LSQZRPLAUOVRPZ-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO/c16-14-8-12-6-7-13(14)15(10-12)9-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2
• Isomeric SMILES: C1CC2C(CC1CN2CC3=CC=CC=C3)O
• Molecular Weight: 217.312
• Reaxy-Rn: 1527888
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1527888&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Trialkylamines Secondary alcohols Cyclic alcohols and derivatives 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Cyclic alcohol - 1,2-aminoalcohol - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organopnictogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring 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: 217.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 217.147 Da
• Monoisotopic Mass: 217.147 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 237.000
• 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: 1