ethyl 2-(2-hydroxyphenyl)acetate

• ChemBase ID: 168605
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1cccc(c1O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ccccc1O
• InChI: InChI=1S/C10H12O3/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3
• InChIKey: XTRBBJJVAIWTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-hydroxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-(2-hydroxyphenyl)acetate
• Synonyms: 2-Hydroxy-Benzeneacetic Acid Ethyl Ester; 2-(2-Hydroxyphenyl)acetic Acid Ethyl Ester; Ethyl 2-Hydroxyphenylacetate

Database IDs

• CAS Number: 41873-65-8
• PubChem SID: 162262737
• PubChem CID: 521075

CALCULATED PROPERTIES

• Acid pKa: 9.275535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8100585
• LogD (pH = 7.4): 1.8044195
• Log P: 1.8101308
• Molar Refractivity: 48.8642 cm^3
• Polarizability: 19.065487 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Toluene
• Apperance: Light Yellow Liquid
• Boiling Point: 105°C@0.35-0.45mmHg.

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E919070

A useful synthetic intermediate for the preparation of novel antiinflammatory agents.

REFERENCES

• Moon, H., et al.: J. Pharm. Pharmacol., 54, 935 (2002)
• Rakowitz, D., et al.: Eur. J. Pharm. Sci., 27, 188 (2002)
• Lv, P., et al.: Eur. J. Med. Chem., 44, 1779 (2002)