1-(3-hydroxyphenyl)-2,6-dimethylpyridin-4(1H)-one , CAS No.823176-21-2

CAS: 823176-21-2 Cat. No.: H1043953 PubChem CID: 4736861

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)C=C(N1C2=CC(=CC=C2)O)C
• IUPAC Name: 1-(3-hydroxyphenyl)-2,6-dimethylpyridin-4-one
• InChIKey: TYARIDJPUOKTAB-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2/c1-9-6-13(16)7-10(2)14(9)11-4-3-5-12(15)8-11/h3-8,15H,1-2H3
• Isomeric SMILES: CC1=CC(=O)C=C(N1C2=CC(=CC=C2)O)C
• PubChem CID: 4736861

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: Methylpyridines Dihydropyridines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Dihydropyridine - Methylpyridine - Monocyclic benzene moiety - Hydropyridine - Pyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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: 215.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 215.095 Da
• Monoisotopic Mass: 215.095 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 335.000
• 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