2-(2-Furylmethylene)quinuclidin-3-one - ≥90% , CAS No.82955-18-8

CAS: 82955-18-8 Cat. No.: F975975 Peso molecular: 203.24 PubChem CID: 700274

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1CN2CCC1C(=O)C2=CC3=CC=CO3
• IUPAC Name: (2E)-2-(furan-2-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
• InChIKey: HNLJEHXLQINNQQ-DHZHZOJOSA-N
• INCHI: 1S/C12H13NO2/c14-12-9-3-5-13(6-4-9)11(12)8-10-2-1-7-15-10/h1-2,7-9H,3-6H2/b11-8+
• Isómeros SMILES: C1CN\2CCC1C(=O)/C2=C\C3=CC=CO3
• PubChem CID: 700274
• Peso molecular: 203.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinuclidines
      • Subclass Quinuclidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinuclidines
• Subclass: Quinuclidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinuclidones
• Alternative Parents: Piperidinones Heteroaromatic compounds Furans Trialkylamines Ketones Oxacyclic compounds Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinuclidone - Piperidinone - Piperidine - Furan - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ketone - Oxacycle - Azacycle - Enamine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinuclidones. These are compounds containing a quinuclidine moiety which bears a ketone group.
• 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: 203.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 203.095 Da
• Monoisotopic Mass: 203.095 Da
• Topological Polar Surface Area: 33.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 303.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1