4-ethyl-5-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 59901
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(O)cc(c2)C
• InChI: InChI=1S/C12H12O3/c1-3-8-6-11(14)15-10-5-7(2)4-9(13)12(8)10/h4-6,13H,3H2,1-2H3
• InChIKey: BGKWMMAJZNSSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-5-hydroxy-7-methylchromen-2-one
• Synonyms: 4-Ethyl-5-hydroxy-7-methyl-2H-chromen-2-one

Database IDs

• CAS Number: 62036-49-1
• MDL Number: MFCD02080280
• PubChem SID: 162064664
• PubChem CID: 5308898

CALCULATED PROPERTIES

• Acid pKa: 7.686299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.734378
• LogD (pH = 7.4): 2.5575578
• Log P: 2.737179
• Molar Refractivity: 57.4537 cm^3
• Polarizability: 21.751245 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