1,4-difluoro-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 167403
• Molecular Formular: C14H6F2O4
• Molecular Mass: 276.1918464
• Monoisotopic Mass: 276.02341511
• SMILES: c1cc(c2c(c1O)C(=O)c1c(C2=O)c(ccc1F)F)O
• Canonical SMILES: Oc1ccc(c2c1C(=O)c1c(F)ccc(c1C2=O)F)O
• InChI: InChI=1S/C14H6F2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H
• InChIKey: KHRGWLXZUCITCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione
• Synonyms: 1,4-Difluoro-5,8-dihydroxy-9,10-anthracenedione; 1,4-Difluoro-5,8-dihydroxyanthraquinone

Database IDs

• CAS Number: 131401-54-2
• PubChem SID: 162261536
• PubChem CID: 11065672

CALCULATED PROPERTIES

• Acid pKa: 9.608307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8969457
• LogD (pH = 7.4): 3.8943186
• Log P: 3.8969793
• Molar Refractivity: 65.5456 cm^3
• Polarizability: 24.03935 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Dark Purple Solid

DETAILS

Toronto Research Chemicals - D445735

Intermediate in the production of many therapeutic anthraquinones

REFERENCES

• Pors, K., et al.: J. Med. Chem., 49, 7013 (2006)