3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 304688
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: c1(cc(c2c(c1)occ(c2=O)c1ccc(cc1O)O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H
• InChIKey: GSSOWCUOWLMMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2'-hydroxygenistein
• Synonyms: 2'-Hydroxygenistein; 3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chroMen-4-one

Database IDs

• CAS Number: 1156-78-1

CALCULATED PROPERTIES

• Acid pKa: 6.538121
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.7354193
• LogD (pH = 7.4): 1.7862239
• Log P: 2.773307
• Molar Refractivity: 73.6638 cm^3
• Polarizability: 27.753445 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98%; 98.5