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

• ChemBase ID: 167743
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1(cccc(c1O)C(=O)C)O
• Canonical SMILES: CC(=O)c1cccc(c1O)O
• InChI: InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3
• InChIKey: HEJLFBLJYFSKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydroxyphenyl)ethanone
• Synonyms: 1-(2,3-Dihydroxyphenyl)ethanone; 3-Acetyl-1,2-benzenediol; 2',3'-Dihydroxyacetophenone; 1-(2,3-Dihydroxyphenyl)ethanone

Database IDs

• CAS Number: 13494-10-5
• PubChem SID: 162261876
• PubChem CID: 6429110

CALCULATED PROPERTIES

• Acid pKa: 8.924624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5736005
• LogD (pH = 7.4): 1.5610716
• Log P: 1.5737627
• Molar Refractivity: 40.4226 cm^3
• Polarizability: 15.295647 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - D450090

Reagent used in the synthesis of antiproliferative agents, opioid receptor agonists, and anticoagulants.

REFERENCES

• Le Bourdonnec, B., et al.: J. Med. Chem., 51, 5893 (2008)
• Shaw, A., et al.: Eur. J. Med. Chem., 44, 2552 (2008)