1,4-dihydroxy-2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 797848
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c1(c(cc(c2C(=O)c3ccccc3C(=O)c12)O)CO)O
• Canonical SMILES: OCc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H10O5/c16-6-7-5-10(17)11-12(13(7)18)15(20)9-4-2-1-3-8(9)14(11)19/h1-5,16-18H,6H2
• InChIKey: KNWUNQIVFSTASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydroxy-2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
• Synonyms: 1,4-Dihydroxy-2-hydroxymethyl-anthraquinone

Database IDs

• CAS Number: 22296-59-9

CALCULATED PROPERTIES

• Acid pKa: 8.52387
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.843818
• LogD (pH = 7.4): 2.812959
• Log P: 2.8442256
• Molar Refractivity: 71.9287 cm^3
• Polarizability: 26.999784 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%