2-benzyl-4-(hydroxymethyl)phenyl 2-methylpropanoate

• ChemBase ID: 170874
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c1cc(cc(c1OC(=O)C(C)C)Cc1ccccc1)CO
• Canonical SMILES: OCc1ccc(c(c1)Cc1ccccc1)OC(=O)C(C)C
• InChI: InChI=1S/C18H20O3/c1-13(2)18(20)21-17-9-8-15(12-19)11-16(17)10-14-6-4-3-5-7-14/h3-9,11,13,19H,10,12H2,1-2H3
• InChIKey: BVZDLJZZOGYDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-(hydroxymethyl)phenyl 2-methylpropanoate
• IUPAC Traditional name: 2-benzyl-4-(hydroxymethyl)phenyl 2-methylpropanoate
• Synonyms: 2-Methylpropanoic Acid 4-(Hydroxymethyl)-2-(phenylmethyl)phenyl Ester; 4-Hydroxymethyl-2-benzylphenyl Isobutyrate

Database IDs

• CAS Number: 1309934-15-3
• PubChem SID: 164226784
• PubChem CID: 71749176

CALCULATED PROPERTIES

• Acid pKa: 14.990828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1484733
• LogD (pH = 7.4): 4.1484733
• Log P: 4.1484733
• Molar Refractivity: 82.9449 cm^3
• Polarizability: 32.253822 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948040

An impurity of Fesoterodine (F321300). A degradation product of Fesoterodine formed under stress conditions in tablet dosage forms.

REFERENCES

• Miyabe, K., et al.: J. Sep. Sci., 27, 853 (2004)
• Kapoor, N., et al.: Anal. Chim. Acta, 570, 41 (2004)
• Hefnawy, M., et al.: J. Pharm. Biomed. Anal., 50, 527 (2004)