6-acetyl-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 57374
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(c(cc2c(c1)c(cc(=O)o2)C)O)C(=O)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)C(=O)C)O
• InChI: InChI=1S/C12H10O4/c1-6-3-12(15)16-11-5-10(14)9(7(2)13)4-8(6)11/h3-5,14H,1-2H3
• InChIKey: AYAFDQIOLUUJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-acetyl-7-hydroxy-4-methylchromen-2-one
• Synonyms: 6-Acetyl-7-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• CAS Number: 16555-98-9
• MDL Number: MFCD00585766
• PubChem SID: 162062137
• PubChem CID: 5977496

CALCULATED PROPERTIES

• Acid pKa: 8.40099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9862956
• LogD (pH = 7.4): 1.9458748
• Log P: 1.9868364
• Molar Refractivity: 58.2143 cm^3
• Polarizability: 21.90589 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false