5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 130193
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: COc1c(cc(c2c1oc(cc2=O)c1ccccc1)O)O
• Canonical SMILES: COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O
• InChI: InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3
• InChIKey: XLTFNNCXVBYBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: wogonin
• Synonyms: Vogonin; Norwogonin 8-methyl ether; 5,7-dihydroxy-8-methoxyflavone; Wogonin; Wogonin

Database IDs

• CAS Number: 632-85-9
• PubChem SID: 162224477
• PubChem CID: 5281703
• CHEMBL: 16171
• Wikipedia Title: Wogonin

CALCULATED PROPERTIES

• Acid pKa: 7.0982313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8418455
• LogD (pH = 7.4): 2.3678265
• Log P: 2.8525832
• Molar Refractivity: 77.3962 cm^3
• Polarizability: 29.0158 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder
• Melting Point: 203–206 °C

Product Information

• Purity: 96.5