3-piperidino-4H-chromen-4-one - ≥97% , CAS No.40302-79-2

CAS: 40302-79-2 Cat. No.: P1051938 Peso molecular: 229.28 PubChem CID: 615208

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)C2=COC3=CC=CC=C3C2=O
• IUPAC Name: 3-piperidin-1-ylchromen-4-one
• InChIKey: JKPBBAWTUKRUGO-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO2/c16-14-11-6-2-3-7-13(11)17-10-12(14)15-8-4-1-5-9-15/h2-3,6-7,10H,1,4-5,8-9H2
• Isómeros SMILES: C1CCN(CC1)C2=COC3=CC=CC=C3C2=O
• PubChem CID: 615208
• Peso molecular: 229.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Dialkylarylamines Pyranones and derivatives Piperidines Benzenoids Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyranone - Piperidine - Pyran - Benzenoid - Heteroaromatic compound - Tertiary amine - Azacycle - Oxacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 229.270 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 229.11 Da
• Monoisotopic Mass: 229.11 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 331.000
• 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