2-(2-Methoxybenzyl)quinuclidin-3-one - ≥95% , CAS No.196713-17-4

CAS: 196713-17-4 Cat. No.: M1042829 Molecular Weight: 245.320

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1CC2C(=O)C3CCN2CC3
• IUPAC Name: 2-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
• InChIKey: GJYGDTXXORLHBB-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO2/c1-18-14-5-3-2-4-12(14)10-13-15(17)11-6-8-16(13)9-7-11/h2-5,11,13H,6-10H2,1H3
• Molecular Weight: 245.320

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: 2-benzylpiperidines
• Alternative Parents: Quinuclidones Phenoxy compounds Methoxybenzenes Anisoles Piperidinones Aralkylamines Alkyl aryl ethers Trialkylamines Ketones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzylpiperidine - Quinuclidone - Anisole - Phenol ether - Quinuclidine - Phenoxy compound - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Piperidinone - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Ether - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 2-position of a piperidine.
• 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: 245.320 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.142 Da
• Monoisotopic Mass: 245.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• 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