1,7-Dihydroxyacridone - ≥97% , CAS No.112649-95-3

CAS: 112649-95-3 Cat. No.: D966009 PubChem CID: 13857937

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)O)C(=O)C3=C(N2)C=CC(=C3)O
• IUPAC Name: 1,7-dihydroxy-10H-acridin-9-one
• InChIKey: KXKWBGSBYIZPDQ-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO3/c15-7-4-5-9-8(6-7)13(17)12-10(14-9)2-1-3-11(12)16/h1-6,15-16H,(H,14,17)
• Isomeric SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(N2)C=CC(=C3)O
• PubChem CID: 13857937

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Benzoquinolines
        • Level5 Acridines
          • Level6 Acridones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Acridines
• Direct Parent: Acridones
• Alternative Parents: Hydroxyquinolines Hydroquinolones Hydroquinolines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Vinylogous amides Vinylogous acids Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridone - Dihydroquinolone - Hydroxyquinoline - Dihydroquinoline - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine 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

Chemical and Physical Properties

• Molecular Weight: 227.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 227.058 Da
• Monoisotopic Mass: 227.058 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 320.000
• 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