Disperse Violet 4 - ≥95% , CAS No.1220-94-6

CAS: 1220-94-6 Cat. No.: D1063907 Molecular Weight: 252.270 EC Number: 214-944-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=C2C(=C(C=C1)N)C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: 1-amino-4-(methylamino)anthracene-9,10-dione
• InChIKey: ICVRBKCRXNVOJC-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,16H2,1H3
• Molecular Weight: 252.270

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones Secondary alkylarylamines Vinylogous amides Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Aryl ketone - Secondary aliphatic/aromatic amine - Vinylogous amide - Ketone - Secondary amine - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 252.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 252.09 Da
• Monoisotopic Mass: 252.09 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 396.000
• 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