5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

• ChemBase ID: 304372
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(c(c(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
• InChI: InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
• InChIKey: IHFBPDAQLQOCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
• IUPAC Traditional name: hispidulin
• Synonyms: 4',5,7-Trihydroxy-6-methoxyflavone; Hispidulin

Database IDs

• CAS Number: 1447-88-7

CALCULATED PROPERTIES

• Molar Refractivity: 79.3771 cm^3
• Polarizability: 29.652412 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.09106
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5380988
• LogD (pH = 7.4): 2.0455918
• Log P: 2.549018

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5