Basic Blue 99 , CAS No.68123-13-7

CAS: 68123-13-7 Cat. No.: B769258 EC Number: 268-544-3 PubChem CID: 93377

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)C1=CC=CC(=C1)N=C2C=C(C3=C(C2=O)C(=CC(=C3O)Br)N)N.[Cl-]
• IUPAC Name: [3-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium;chloride
• InChIKey: RFQSMLBZXQOMKK-UHFFFAOYSA-N
• INCHI: 1S/C19H19BrN4O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-9-14(22)16-17(19(15)26)13(21)8-12(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H
• Isomeric SMILES: C[N+](C)(C)C1=CC=CC(=C1)N=C2C=C(C3=C(C2=O)C(=CC(=C3O)Br)N)N.[Cl-]
• Alternate CAS: 68123-13-7
• PubChem CID: 93377
• MeSH Entry Terms: Arianor Steel Blue;Basic Blue 99;CI 56059

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Secondary alkylarylamines Vinylogous amides Alpha-haloketones Vinyl bromides Enamines Bromoalkenes Organobromides Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Alpha-haloketone - Vinylogous amide - Ketone - Enamine - Secondary amine - Vinyl bromide - Vinyl halide - Haloalkene - Bromoalkene - Amine - Carbonyl group - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic salt - Organic oxide - Organic nitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic chloride salt - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene 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: 451.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 450.046 Da
• Monoisotopic Mass: 450.046 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 628.000
• 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: 2

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