7-hydroxy-2-methyl-3-phenoxy-4H-chromen-4-one

• ChemBase ID: 192627
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C16H12O4/c1-10-16(20-12-5-3-2-4-6-12)15(18)13-8-7-11(17)9-14(13)19-10/h2-9,17H,1H3
• InChIKey: WGDLKKMGZLAZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-methyl-3-phenoxy-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-2-methyl-3-phenoxychromen-4-one
• Synonyms: 7-hydroxy-2-methyl-3-phenoxy-4H-chromen-4-one

Database IDs

• CAS Number: 87891-62-1
• MDL Number: MFCD00571773
• PubChem SID: 164248537
• PubChem CID: 5310638

CALCULATED PROPERTIES

• Acid pKa: 6.324247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0648258
• LogD (pH = 7.4): 2.0495963
• Log P: 3.1250162
• Molar Refractivity: 75.3154 cm^3
• Polarizability: 28.320303 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%
• Classification: Rare Derivatives of Natural Compounds