2-[4-(2,3-dihydroxypropoxy)phenyl]acetamide

• ChemBase ID: 166310
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1c(ccc(c1)OCC(CO)O)CC(=O)N
• Canonical SMILES: OCC(COc1ccc(cc1)CC(=O)N)O
• InChI: InChI=1S/C11H15NO4/c12-11(15)5-8-1-3-10(4-2-8)16-7-9(14)6-13/h1-4,9,13-14H,5-7H2,(H2,12,15)
• InChIKey: CQOQCZLTCMUVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydroxypropoxy)phenyl]acetamide
• IUPAC Traditional name: 2-[4-(2,3-dihydroxypropoxy)phenyl]acetamide
• Synonyms: 4-(2,3-Dihydroxypropoxy)benzeneacetamide; Des(isopropylamino) Atenolol Diol

Database IDs

• CAS Number: 61698-76-8
• PubChem SID: 162260443
• PubChem CID: 572441

CALCULATED PROPERTIES

• Acid pKa: 13.621028
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6740567
• LogD (pH = 7.4): -0.674057
• Log P: -0.6740567
• Molar Refractivity: 57.9058 cm^3
• Polarizability: 22.700481 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290145

Atenolol (A790075) impurity in bulk and in tablets.

REFERENCES

• Shafaati, A., et al.: J. Pharma. Biomed. Anal., 14, 1547 (1996)