Reactive black 5 - Dye content ≥50% , CAS No.17095-24-8

CAS: 17095-24-8 Cat. No.: R351226 Molecular Weight: 991.82 Beilstein Registry Number: 8184406 EC Number: 241-164-5 PubChem CID: 135442967

GRADE & PURITY Dye content ≥50%

Synonyms

Oxyquinol Reference Spectrum | tetrasodium 4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate | Celmazol Black B | 2,7-Naphthalenedisulfonic acid, 3,6-(bis(4-((2-hydroxyethyl)sulfonyl)phenyl)bis(azo))

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Oxyquinol Reference Spectrum | tetrasodium 4-amino-5-hydroxy-3, 6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2, 7-disulfonate | Celmazol Black B | 2, 7-Naphthalenedisulfonic acid, 3, 6-(bis(4-((2-hydroxyethyl)sulfonyl)phenyl)bis(azo))

Specifications & Purity

Dye content ≥50%

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 488202908
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202908
• Canonical Smiles: C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])N)O)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
• InChIKey: HFIYIRIMGZMCPC-UHFFFAOYSA-J
• INCHI: 1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4
• Isomeric SMILES: C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])N)O)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• WGK Germany: 3
• RTECS: QJ6402500
• PubChem CID: 135442967
• Molecular Weight: 991.82
• Beilstein: 8184406

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxides Sulfuric acid monoesters Alkyl sulfates Sulfones Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Primary amines Hydrocarbon derivatives Organic oxides Organic sodium salts Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenoxide - Sulfuric acid monoester - Monocyclic benzene moiety - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfone - Azo compound - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic salt - Organic sodium salt - Primary amine - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (550 mg/ml at 20° C).
• Melt Point(°C): >180° C
• Molecular Weight: 991.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 12
• Exact Mass: 990.875 Da
• Monoisotopic Mass: 990.875 Da
• Topological Polar Surface Area: 462.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 2030.000
• 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: 5

XLogP3

References

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