2,2-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one

• ChemBase ID: 179129
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: c1c(c(cc(c1)C(=O)C(O)O)OC)O
• Canonical SMILES: COc1cc(ccc1O)C(=O)C(O)O
• InChI: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,9-10,12-13H,1H3
• InChIKey: SGFVYAYEGJHREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2,2-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone
• Synonyms: 2,2-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-ethanone; 2,2,4'-Trihydroxy-3'-methoxy-acetophenone

Database IDs

• CAS Number: 66922-70-1
• PubChem SID: 164235039
• PubChem CID: 48374

CALCULATED PROPERTIES

• Acid pKa: 8.083634
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.037453674
• LogD (pH = 7.4): -0.11746609
• Log P: -0.036330987
• Molar Refractivity: 47.8055 cm^3
• Polarizability: 18.528416 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: Orange Solid

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere

DETAILS

Toronto Research Chemicals - T795010

Shows central nervous system depressant activity.

REFERENCES

• Moffett, R. et al.; J. Med. Chem. 7, 178 (1964)