7-hydroxy-3-phenyl-4H-chromen-4-one

• ChemBase ID: 61317
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H
• InChIKey: WMKOZARWBMFKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxyisoflavone
• Synonyms: 7-Hydroxy-3-phenyl-chromen-4-one; 7-Hydroxy-3-phenyl-4H-chromen-4-one

Database IDs

• CAS Number: 13057-72-2
• MDL Number: MFCD00017701
• PubChem SID: 162027058
• PubChem CID: 5376891

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 6.4780893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9908895
• LogD (pH = 7.4): 2.0875037
• Log P: 3.034003
• Molar Refractivity: 67.7211 cm^3
• Polarizability: 25.869223 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Partition Coefficient: 2.496
• Hydrophobicity(logP): 2.711

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Classification: Rare Genuine Natural Compounds