7-hydroxy-3-[4-hydroxy(2H4)phenyl](6,8-2H2)-4H-chromen-4-one

• ChemBase ID: 165354
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
• InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-[4-hydroxy(^2H₄)phenyl](6,8-^2H₂)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-[4-hydroxy(^2H₄)phenyl](6,8-^2H₂)chromen-4-one
• Synonyms: 7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one-d6; 4',7-Dihydroxyisoflavone-d6; Daidzein-2’,3’,5’,6,6’,8-d6; Daidzein-d6

Database IDs

• CAS Number: 291759-05-2
• PubChem SID: 162259487
• PubChem CID: 10587403

CALCULATED PROPERTIES

• Acid pKa: 6.47684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6871917
• LogD (pH = 7.4): 1.7724496
• Log P: 2.7304378
• Molar Refractivity: 69.702 cm^3
• Polarizability: 26.515184 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Off-White Solid
• Melting Point: >300°C (dec)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D103502

The labelled aglucon of Daidzin.

REFERENCES

• Am. J. Respir. Cell Mol. Biol., 7, 637 (1992)
• Biochim. Biophys. Acta 1221, 29 (1992)
• Huang, R.Q.; Fang, M.J.; Dillon, G.H., Mol. Brain Res. 67: 177-183 (1999)