3-hydroxy-4-methyl-6H-benzo[c]chromen-6-one

• ChemBase ID: 59638
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c12oc(=O)c3c(c1ccc(c2C)O)cccc3
• Canonical SMILES: Oc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C14H10O3/c1-8-12(15)7-6-10-9-4-2-3-5-11(9)14(16)17-13(8)10/h2-7,15H,1H3
• InChIKey: LAVHXGNOROFSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methyl-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-hydroxy-4-methylbenzo[c]chromen-6-one
• Synonyms: 3-Hydroxy-4-methyl-6H-benzo[c]chromen-6-one

Database IDs

• MDL Number: MFCD02081283
• PubChem SID: 162064401
• PubChem CID: 5348729

CALCULATED PROPERTIES

• Acid pKa: 8.12049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1341503
• LogD (pH = 7.4): 3.060009
• Log P: 3.1351836
• Molar Refractivity: 63.9612 cm^3
• Polarizability: 25.483896 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false