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

• ChemBase ID: 76445
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: o1c2cc(ccc2c(cc1=O)O)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2O
• InChI: InChI=1S/C10H8O3/c1-6-2-3-7-8(11)5-10(12)13-9(7)4-6/h2-5,11H,1H3
• InChIKey: MHZZDYJKWIQMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03412316
• PubChem SID: 162041349
• PubChem CID: 54685307

CALCULATED PROPERTIES

• Acid pKa: 6.557341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5068088
• LogD (pH = 7.4): 0.6467317
• Log P: 1.5432341
• Molar Refractivity: 48.4821 cm^3
• Polarizability: 18.08282 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant