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

• ChemBase ID: 232187
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c12c(C(=O)C)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C(=O)C)c(cc2)O
• InChI: InChI=1S/C12H10O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,14H,1-2H3
• InChIKey: WZOMQVFUPMLOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 8-acetyl-7-hydroxy-4-methylchromen-2-one
• Synonyms: 8-Acetyl-7-hydroxy-4-methyl-chromen-2-one

Database IDs

• CAS Number: 2555-29-5
• MDL Number: MFCD00100602
• PubChem SID: 164288097
• PubChem CID: 5324648

CALCULATED PROPERTIES

• Acid pKa: 8.570792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9864705
• LogD (pH = 7.4): 1.9586992
• Log P: 1.9868364
• Molar Refractivity: 58.2143 cm^3
• Polarizability: 21.908401 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.108

Product Information

• Purity: 95%