1-hydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 294046
• Molecular Formular: C14H8O3
• Molecular Mass: 224.21152
• Monoisotopic Mass: 224.04734412
• SMILES: Oc1cccc2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: Oc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
• InChIKey: BTLXPCBPYBNQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: hydroxyanthraquinone
• Synonyms: 1-Hydroxyanthracene-9,10-dione; 1-hydroxy-9,10-anthracenedione; 1-hydroxy anthraquinone

Database IDs

• CAS Number: 129-43-1
• MDL Number: MFCD00058946
• PubChem SID: 180679577
• PubChem CID: 8512

CALCULATED PROPERTIES

• Acid pKa: 8.228533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2643363
• LogD (pH = 7.4): 3.2055485
• Log P: 3.2651408
• Molar Refractivity: 63.1319 cm^3
• Polarizability: 23.905746 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%