Citrusinine I - ≥95% , CAS No.86680-32-2

CAS: 86680-32-2 Cat. No.: C1273758 PubChem CID: 5487772

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C=C3O)OC)OC
• IUPAC Name: 1,5-dihydroxy-3,4-dimethoxy-10-methylacridin-9-one
• InChIKey: UTEAJHNFBCLZHN-UHFFFAOYSA-N
• INCHI: 1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3
• Isómeros SMILES: CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C=C3O)OC)OC
• CAS alternativo: 86680-32-2
• PubChem CID: 5487772
• Términos de entrada MeSH: citrusinine I;citrusinine-I

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Acridines
• Direct Parent: Acridones
• Alternative Parents: 8-hydroxyquinolines Hydroquinolones Hydroquinolines Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Pyridines and derivatives Vinylogous acids Heteroaromatic compounds Vinylogous amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridone - Dihydroquinolone - 8-hydroxyquinoline - Dihydroquinoline - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous acid - Vinylogous amide - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 301.290 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 301.095 Da
• Monoisotopic Mass: 301.095 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 431.000
• 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