Alizarin Astrol - AR , CAS No.6408-51-1

CAS: 6408-51-1 Cat. No.: A353932 Formule: C₂₂H₁₇N₂NaO₅S Poids moléculaire: 444.44

GRADE & PURITY AR

Synonyms

M-TOLUENESULFONIC ACID, 6-((4-(METHYLAMINO)-1-ANTHRAQUINONYL)AMINO)-, SODIUM SALT | Alizarin Astrol | D and C Blue No. 5 | NSC 401611 | C.I. Acid Blue 27 | A0609 | Alizarine Turquoise B | CI 61530 | DTXSID2064319 | ALIZARINASTROL | Acilan Astrol B | C.I.

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

M-TOLUENESULFONIC ACID, 6-((4-(METHYLAMINO)-1-ANTHRAQUINONYL)AMINO)-, SODIUM SALT | Alizarin Astrol | D and C Blue No. 5 | NSC 401611 | C.I. Acid Blue 27 | A0609 | Alizarine Turquoise B | CI 61530 | DTXSID2064319 | ALIZARINASTROL | Acilan Astrol B | C.I.

Spécifications et pureté

AR

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

AR

Noms et identifiants

Pubchem Sid

488200448

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200448

Sourires canoniques

CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+]

IUPAC Name

sodium;5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

InChIKey

RIJLWEYDGZAVGC-UHFFFAOYSA-M

INCHI

1S/C22H18N2O5S.Na/c1-12-7-8-15(18(11-12)30(27,28)29)24-17-10-9-16(23-2)19-20(17)22(26)14-6-4-3-5-13(14)21(19)25;/h3-11,23-24H,1-2H3,(H,27,28,29);/q;+1/p-1

Isomères SMILES

CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+]

Poids moléculaire

444.44

Reaxy-Rn

38543148

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38543148&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aryl ketones Aniline and substituted anilines Aminotoluenes Secondary alkylarylamines Primary aromatic amines Vinylogous amides Sulfonyls Organosulfonic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aminotoluene - Aniline or substituted anilines - Aryl ketone - Secondary aliphatic/aromatic amine - Toluene - Monocyclic benzene moiety - Primary aromatic amine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous amide - Ketone - Secondary amine - Organic alkali metal salt - Organic nitrogen compound - Amine - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic salt - Organic zwitterion - 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

Propriétés chimiques et physiques

• Poids moléculaire: 444.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 444.076 Da
• Monoisotopic Mass: 444.076 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 785.000
• 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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