2-hydroxy-6-methoxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 288820
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: O=C1C(=CC(=O)c2c1ccc(OC)c2)O
• Canonical SMILES: COc1ccc2c(c1)C(=O)C=C(C2=O)O
• InChI: InChI=1S/C11H8O4/c1-15-6-2-3-7-8(4-6)9(12)5-10(13)11(7)14/h2-5,13H,1H3
• InChIKey: RZMSKDLHMYQJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methoxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-hydroxy-6-methoxynaphthalene-1,4-dione
• Synonyms: 2-Hydroxy-6-methoxynaphthalene-1,4-dione

Database IDs

• CAS Number: 6223-31-0
• PubChem SID: 180674351
• PubChem CID: 11084932

CALCULATED PROPERTIES

• Acid pKa: 7.9381824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81640893
• LogD (pH = 7.4): 0.7075693
• Log P: 0.817989
• Molar Refractivity: 54.6138 cm^3
• Polarizability: 20.00341 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%