9,10-Anthracenedione, 1-amino-4-[(4-methylphenyl)amino]- , CAS No.39774-73-7

CAS: 39774-73-7 Cat. No.: A1297162 Peso molecular: 328.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: 1-amino-4-(4-methylanilino)anthracene-9,10-dione
• InChIKey: XATMSWLFSJLJTP-UHFFFAOYSA-N
• INCHI: 1S/C21H16N2O2/c1-12-6-8-13(9-7-12)23-17-11-10-16(22)18-19(17)21(25)15-5-3-2-4-14(15)20(18)24/h2-11,23H,22H2,1H3
• Peso molecular: 328.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones Aniline and substituted anilines Aminotoluenes Vinylogous amides Secondary amines Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Aryl ketone - Aminotoluene - Aniline or substituted anilines - Toluene - Monocyclic benzene moiety - Vinylogous amide - Ketone - Secondary amine - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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: 328.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 328.121 Da
• Monoisotopic Mass: 328.121 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 526.000
• 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