Direct red 23 - Strength 100 , CAS No.3441-14-3

CAS: 3441-14-3 Cat. No.: D330637 Formula: C₃₅H₂₅N₇Na₂O₁₀S₂ Molecular Weight: 813.72 EC Number: 222-348-4

GRADE & PURITY Strength 100

Synonyms

CCRIS 9490 | DIRECT RED 23 | Direct Scarlet 4BS | Paper Scarlet 4BS | Scarlet 4BS | AKOS000282970 | Orbamin Scarlet 4BS | C.I. No. 29160 | Direct Scarlet SE | Mitsui Direct Fast Scarlet 4BS | Diamine Fast Scarlet 4BS | sodium 3-((E)-(4-acetamidophenyl)dia

Storage

Room temperature

Shipped In

Normal

Overview

Direct red 23 is an azo dye that has been used as a model compound in adsorption studies. As a model compound in adsorption studies, Direct red 23 has been utilized to compare efficacy of textile dye removal in aqueous solutions.|Other direct dyes offered include:|Direct Red 80 , Direct Red 81 , Direct Yellow 27 , Direct yellow 50 , Direct Blue 15 , Direct Blue 71 and Direct Violet 51 .

Specifications

Synonyms

CCRIS 9490 | DIRECT RED 23 | Direct Scarlet 4BS | Paper Scarlet 4BS | Scarlet 4BS | AKOS000282970 | Orbamin Scarlet 4BS | C.I. No. 29160 | Direct Scarlet SE | Mitsui Direct Fast Scarlet 4BS | Diamine Fast Scarlet 4BS | sodium 3-((E)-(4-acetamidophenyl)dia

Specifications & Purity

Strength 100

Storage

Room temperature

Shipped In

Normal

Note

Wavelength: 500-516 nm, Extinction Coefficient: ≥15,000Wavelength: 298-314 nm, Extinction Coefficient: ≥8,000Wavelength: 235-251 nm, Extinction Coefficient: ≥10,000C = 0.04g/l, Water

Names and Identifiers

Pubchem Sid

488202905

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202905

Canonical Smiles

CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

IUPAC Name

disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate

InChIKey

NLMHXPDMNXMQBY-UHFFFAOYSA-L

INCHI

1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

WGK Germany

2

RTECS

QK1237500

Molecular Weight

813.72

Reaxy-Rn

8535241

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8535241&ln=

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 Acetanilides 1-sulfo,2-unsubstituted aromatic compounds N-acetylarylamines Phenoxides Sulfonyls Acetamides Organosulfonic acids Ureas Secondary carboxylic acid amides Azo compounds Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Organic sodium salts Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - Acetanilide - Arylsulfonic acid or derivatives - N-acetylarylamine - Anilide - 1-sulfo,2-unsubstituted aromatic compound - N-arylamide - Phenoxide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Acetamide - Sulfonyl - Secondary carboxylic acid amide - Azo compound - Carboxamide group - Urea - Carboxylic acid derivative - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic sodium salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Molecular Weight: 813.700 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 7
• Exact Mass: 813.09 Da
• Monoisotopic Mass: 813.09 Da
• Topological Polar Surface Area: 291.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1560.000
• 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: 3

XLogP3