benzyl 2-hydroxy-4-phenylbutanoate

• ChemBase ID: 161622
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1cccc(c1)COC(=O)C(CCc1ccccc1)O
• Canonical SMILES: O=C(C(CCc1ccccc1)O)OCc1ccccc1
• InChI: InChI=1S/C17H18O3/c18-16(12-11-14-7-3-1-4-8-14)17(19)20-13-15-9-5-2-6-10-15/h1-10,16,18H,11-13H2
• InChIKey: IVUUDHWOGKEQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-hydroxy-4-phenylbutanoate
• IUPAC Traditional name: benzyl 2-hydroxy-4-phenylbutanoate
• Synonyms: α-Hydroxy-benzenebutanoic Acid Phenylmethyl Ester; α-Hydroxy-benzenebutanoic Acid Benzyl Ester; rac Benzyl 2-Hydroxy-4-phenylbutyrate

Database IDs

• CAS Number: 109684-03-9
• PubChem SID: 162255757
• PubChem CID: 14032387

CALCULATED PROPERTIES

• Acid pKa: 12.693986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4994326
• LogD (pH = 7.4): 3.4994304
• Log P: 3.4994328
• Molar Refractivity: 77.4415 cm^3
• Polarizability: 30.512264 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane

DETAILS

Toronto Research Chemicals - B279960

An intermediate in the preparation of Benazepril metabolites