benzyl 2-(4-hydroxyphenyl)acetate

• ChemBase ID: 161621
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1c(ccc(c1)CC(=O)OCc1ccccc1)O
• Canonical SMILES: O=C(Cc1ccc(cc1)O)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13/h1-9,16H,10-11H2
• InChIKey: IUGQFMIATSVYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(4-hydroxyphenyl)acetate
• IUPAC Traditional name: benzyl 2-(4-hydroxyphenyl)acetate
• Synonyms: 4-Hydroxy-benzeneacetic Acid Phenylmethyl Ester; (p-Hydroxyphenyl)acetic Acid Benzyl Ester; Benzyl (4-Hydroxyphenyl)acetate

Database IDs

• CAS Number: 27727-37-3
• PubChem SID: 162255756
• PubChem CID: 11107524

CALCULATED PROPERTIES

• Acid pKa: 9.496424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1777525
• LogD (pH = 7.4): 3.1743517
• Log P: 3.177796
• Molar Refractivity: 68.7282 cm^3
• Polarizability: 26.807817 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - B279955

Intermediate in the preparation of Camostat metabolites.

REFERENCES

• Bodor, N., et al.: Pharm. Res., 3, 120 (1984)
• Han, L., et al.: Biochem., 46, 1432 (1984)