1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 167865
• Molecular Formular: C14H12O5
• Molecular Mass: 260.24208
• Monoisotopic Mass: 260.06847348
• SMILES: c1(ccc(c(c1)O)C(=O)Cc1cc(c(cc1)O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C14H12O5/c15-9-2-3-10(13(18)7-9)12(17)5-8-1-4-11(16)14(19)6-8/h1-4,6-7,15-16,18-19H,5H2
• InChIKey: HYSCQSOORVAXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)ethanone
• Synonyms: [1-(2,4-Dihydroxyphenyl)-2-(3',4'-dihydroxyphenyl)ethanone; 2,3’,4,4’-Tetrahydrodeoxybenzoin

Database IDs

• CAS Number: 887354-66-7
• PubChem SID: 162261998
• PubChem CID: 5199524

CALCULATED PROPERTIES

• Acid pKa: 7.857319
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.7990813
• LogD (pH = 7.4): 2.6705475
• Log P: 2.800972
• Molar Refractivity: 69.1063 cm^3
• Polarizability: 26.108522 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 210-212°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Biosci. Biotechnol. Biochem., 57(1)
• 107 (1993)