Direct Yellow 44 - Biological stain , CAS No.8005-52-5

CAS: 8005-52-5 Cat. No.: D304675 Molecular Weight: 634.53 EC Number: 232-339-7

GRADE & PURITY Biological Stain

Synonyms

Disodium 5-[[4-[[[[2-methoxy-4-[(3-sulphonatophenyl)azo]phenyl]amino]carbonyl]amino]phenyl]azo]salicylate | C.I. 29000 | EINECS 232-339-7 | DIRECT YELLOW 44 | MFCD00059960 | Benzoic acid, 2-hydroxy-5-(2-(4-((((2-methoxy-4-(2-(3-sulfophenyl)diazenyl)phenyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Disodium 5-[[4-[[[[2-methoxy-4-[(3-sulphonatophenyl)azo]phenyl]amino]carbonyl]amino]phenyl]azo]salicylate | C.I. 29000 | EINECS 232-339-7 | DIRECT YELLOW 44 | MFCD00059960 | Benzoic acid, 2-hydroxy-5-(2-(4-((((2-methoxy-4-(2-(3-sulfophenyl)diazenyl)phenyl

Specifications & Purity

Biological stain

Storage

Room temperature

Shipped In

Normal

Grade

Biological Stain

Names and Identifiers

• Pubchem Sid: 488185991
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185991
• Canonical Smiles: COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)[O-])NC(=O)NC3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;2-hydroxy-5-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzoate
• InChIKey: PBOIUUROGJVVNC-UHFFFAOYSA-L
• INCHI: 1S/C27H22N6O8S.2Na/c1-41-25-15-20(33-31-18-3-2-4-21(13-18)42(38,39)40)9-11-23(25)29-27(37)28-16-5-7-17(8-6-16)30-32-19-10-12-24(34)22(14-19)26(35)36;;/h2-15,34H,1H3,(H,35,36)(H2,28,29,37)(H,38,39,40);;/q;2*+1/p-2
• Isomeric SMILES: COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)[O-])NC(=O)NC3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)[O-].[Na+].[Na+]
• Molecular Weight: 634.53
• Reaxy-Rn: 39620043
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39620043&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azobenzenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azobenzenes
• Alternative Parents: Benzenesulfonic acids and derivatives N-phenylureas 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Phenoxides Alkyl aryl ethers Sulfonyls Organosulfonic acids Vinylogous acids Carboxylic acid salts Ureas Azo compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carbonyl compounds Organic oxides Organic sodium salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Benzenesulfonate - N-phenylurea - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid - Methoxyaniline - Benzoic acid or derivatives - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Benzoyl - Anisole - Phenoxy compound - Methoxybenzene - Phenol ether - Alkyl aryl ether - Phenoxide - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Urea - Azo compound - Carboxylic acid salt - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Carboxylic acid derivative - Ether - Carboxylic acid - Organic oxygen compound - Organosulfur compound - Organic salt - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic sodium salt - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a 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

Chemical and Physical Properties

• Molecular Weight: 634.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 634.086 Da
• Monoisotopic Mass: 634.086 Da
• Topological Polar Surface Area: 226.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1060.000
• 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

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