6-(benzyloxy)-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 170276
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1cc(cc2c1oc(=O)cc2O)OCc1ccccc1
• Canonical SMILES: O=c1cc(O)c2c(o1)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C16H12O4/c17-14-9-16(18)20-15-7-6-12(8-13(14)15)19-10-11-4-2-1-3-5-11/h1-9,17H,10H2
• InChIKey: OCVAZEDQAFICLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-hydroxychromen-2-one
• Synonyms: 6-(Benzyloxy)-4-hydroxycoumarin; 4-Hydroxy-6-(phenylmethoxy)-2H-1-benzopyran-2-one; 4-Hydroxy-6-benzyloxycoumarin

Database IDs

• CAS Number: 30992-65-5
• PubChem SID: 164226186
• PubChem CID: 54704966

CALCULATED PROPERTIES

• Acid pKa: 6.055858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4902415
• LogD (pH = 7.4): 1.2472204
• Log P: 2.5966146
• Molar Refractivity: 74.5167 cm^3
• Polarizability: 28.416578 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform/Methanol 1:1; DMSO
• Apperance: Brown Solid
• Melting Point: 228-230°C

Safety Information

• Storage Condition: Refrigerator