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

• ChemBase ID: 59540
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C12H12O3/c1-3-8-6-11(14)15-12-7(2)10(13)5-4-9(8)12/h4-6,13H,3H2,1-2H3
• InChIKey: KZHWXVVQAXXHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 426250-36-4
• MDL Number: MFCD02222273
• PubChem SID: 162064303
• PubChem CID: 5322322

CALCULATED PROPERTIES

• Acid pKa: 8.2367325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7363882
• LogD (pH = 7.4): 2.678503
• Log P: 2.737179
• Molar Refractivity: 57.4537 cm^3
• Polarizability: 21.751171 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false