4,7-dihydroxy-3-phenyl-2H-chromen-2-one

• ChemBase ID: 114687
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(c(c2c(oc1=O)cc(cc2)O)O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2O)c1ccccc1
• InChI: InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,16-17H
• InChIKey: APFWLFUGBMRXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dihydroxy-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 4,7-dihydroxy-3-phenylchromen-2-one
• Synonyms: 4,7-Dihydroxy-3-phenyl-2H-chromen-2-one

Database IDs

• CAS Number: 19225-17-3
• MDL Number: MFCD01731806
• PubChem SID: 162100019
• PubChem CID: 54689806

CALCULATED PROPERTIES

• Acid pKa: 6.7326517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3696253
• LogD (pH = 7.4): 1.5751319
• Log P: 2.3943353
• Molar Refractivity: 69.8739 cm^3
• Polarizability: 26.571226 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.446
• Hydrophobicity(logP): 2.926

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds