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

• ChemBase ID: 186292
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1O
• InChI: InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3
• InChIKey: QHDTWGXIYHPUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1484-73-7
• MDL Number: MFCD01106609
• PubChem SID: 164242202
• PubChem CID: 5287342

CALCULATED PROPERTIES

• Acid pKa: 8.057525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7359848
• LogD (pH = 7.4): 2.6513855
• Log P: 2.737179
• Molar Refractivity: 57.4537 cm^3
• Polarizability: 21.749023 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 3.1

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds