1,3-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 305496
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)C)O
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C
• InChI: InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3
• InChIKey: IRZTUXPRIUZXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: rubiadin
• Synonyms: Rubiadin

Database IDs

• CAS Number: 117-02-2

CALCULATED PROPERTIES

• Acid pKa: 7.8101277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4728901
• LogD (pH = 7.4): 3.3320398
• Log P: 3.4749968
• Molar Refractivity: 70.154 cm^3
• Polarizability: 26.285646 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder