Reactive Blue 246 - ≥95% , CAS No.121888-69-5

CAS: 121888-69-5 Cat. No.: R1008646 Molecular Weight: 614.700 EC Number: 688-941-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=C)C(=O)OCCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)CCOC(=O)C(=C)C)C(=O)C5=CC=CC=C5C3=O
• IUPAC Name: 2-[4-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate
• InChIKey: IEPUABWMJBVAAN-UHFFFAOYSA-N
• INCHI: 1S/C38H34N2O6/c1-23(2)37(43)45-21-19-25-9-13-27(14-10-25)39-31-17-18-32(34-33(31)35(41)29-7-5-6-8-30(29)36(34)42)40-28-15-11-26(12-16-28)20-22-46-38(44)24(3)4/h5-18,39-40H,1,3,19-22H2,2,4H3
• Molecular Weight: 614.700

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 Aniline and substituted anilines Primary aromatic amines Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Secondary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Aniline or substituted anilines - Aryl ketone - Monocyclic benzene moiety - Primary aromatic amine - Dicarboxylic acid or derivatives - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Ketone - Secondary amine - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 614.700 g/mol
• XLogP3: 9.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 14
• Exact Mass: 614.242 Da
• Monoisotopic Mass: 614.242 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1050.000
• 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