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

• ChemBase ID: 305734
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H
• InChIKey: ZCTNPCRBEWXCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2'-hydroxydaidzein
• Synonyms: 2'-Hydroxydaidzein

Database IDs

• CAS Number: 7678-85-5

CALCULATED PROPERTIES

• Acid pKa: 6.4692926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3828814
• LogD (pH = 7.4): 1.4449252
• Log P: 2.4268725
• Molar Refractivity: 71.6829 cm^3
• Polarizability: 27.107632 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder