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

CAS: 6408-51-1 Cat. No.: A353932 Molecular Weight: 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

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.

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 488200448
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200448
• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+]
• Molecular Weight: 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
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 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

XLogP3

References

1. Yujie Hu, Feiyang Zhang, Jianfeng Zhou, Yi Yang, Deyi Ding, Mingzhang Li, Changming Wang, Boyong Wang, Jinlong Yu, Feng Jiang, Deng-Guang Yu, Hao Shen.  (2025)  Electrospun Tri-Layer Core-Sheath Nanofibrous Coating for Sequential Treatment of Postoperative Complications in Orthopedic Implants.  Small,      [PMID:40898688] [10.1002/smll.202505523]