1-(pyridin-2-ylmethyl)piperidin-4-one - ≥95% , CAS No.41661-56-7

CAS: 41661-56-7 Cat. No.: P725735 Peso molecular: 190.25 PubChem CID: 11229258

GRADE & PURITY ≥95%

Specifications

Especificaciones y pureza

≥95%

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1=O)CC2=CC=CC=N2
• IUPAC Name: 1-(pyridin-2-ylmethyl)piperidin-4-one
• InChIKey: LQHWXULWFQQUDQ-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O/c14-11-4-7-13(8-5-11)9-10-3-1-2-6-12-10/h1-3,6H,4-5,7-9H2
• Isómeros SMILES: C1CN(CCC1=O)CC2=CC=CC=N2
• PubChem CID: 11229258
• Peso molecular: 190.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass 2-pyridylmethylamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: 2-pyridylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-pyridylmethylamines
• Alternative Parents: Piperidinones Aralkylamines Heteroaromatic compounds Trialkylamines Cyclic ketones Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyridylmethylamine - Piperidinone - Aralkylamine - Piperidine - Heteroaromatic compound - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-pyridylmethylamines. These are aromatic heterocyclic compounds contaning a pyridine ring which is substituted at the 2-position with a methylamine.
• 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

Propiedades químicas y físicas

• Peso molecular: 190.240 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 190.111 Da
• Monoisotopic Mass: 190.111 Da
• Topological Polar Surface Area: 33.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 195.000
• 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