ethyl 2-(2，4，5，7-tetrabromo-3-hydroxy-6-oxo-xanthen-9-yl)benzoate - ≥95% , CAS No.26799-78-0

CAS: 26799-78-0 Cat. No.: E694736 Molecular Weight: 675.9 PubChem CID: 80689

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 6.3

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br
• IUPAC Name: ethyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
• InChIKey: SQLYYENAJNILOX-UHFFFAOYSA-N
• INCHI: 1S/C22H12Br4O5/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26/h3-8,27H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br
• PubChem CID: 80689
• Molecular Weight: 675.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Benzoic acid esters O-bromophenols Benzoyl derivatives Aryl bromides Heteroaromatic compounds Cyclic ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Benzoate ester - Benzoic acid or derivatives - Benzoyl - 2-bromophenol - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran 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

• Molecular Weight: 675.900 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 675.738 Da
• Monoisotopic Mass: 671.742 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 879.000
• 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