4-Acetyl Rhein - ≥95% , CAS No.875535-36-7

CAS: 875535-36-7 Cat. No.: A1000302 Molecular Weight: 326.26 PubChem CID: 10268224

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=CC=C3O)C(=O)O
• IUPAC Name: 4-acetyloxy-5-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
• InChIKey: FRIXMWPJYKVOCV-UHFFFAOYSA-N
• INCHI: 1S/C17H10O7/c1-7(18)24-12-6-8(17(22)23)5-10-14(12)16(21)13-9(15(10)20)3-2-4-11(13)19/h2-6,19H,1H3,(H,22,23)
• Isomeric SMILES: CC(=O)OC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=CC=C3O)C(=O)O
• PubChem CID: 10268224
• Molecular Weight: 326.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthracenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthracenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenecarboxylic acids
• Alternative Parents: Anthraquinones Naphthalenecarboxylic acids Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene carboxylic acid - 9,10-anthraquinone - Anthraquinone - 2-naphthalenecarboxylic acid or derivatives - 2-naphthalenecarboxylic acid - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Dicarboxylic acid or derivatives - Vinylogous acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
• 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: 326.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 326.043 Da
• Monoisotopic Mass: 326.043 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 583.000
• 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: 1