1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one

• ChemBase ID: 305556
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1c(cc2c(c1O)c(c(c(c2)C)C(=O)C)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)cc(c(c2O)C(=O)C)C
• InChI: InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3
• InChIKey: BIJOPUWEMBBDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone
• Synonyms: Torachrysone

Database IDs

• CAS Number: 22649-04-3

CALCULATED PROPERTIES

• Acid pKa: 8.154631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9180355
• LogD (pH = 7.4): 2.8484375
• Log P: 2.9189897
• Molar Refractivity: 68.3772 cm^3
• Polarizability: 27.059229 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.0