3-(4-bromophenyl)-3-acetamidopropanoic acid

• ChemBase ID: 251234
• Molecular Formular: C11H12BrNO3
• Molecular Mass: 286.12188
• Monoisotopic Mass: 285.00005525
• SMILES: C(C(NC(=O)C)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Br)NC(=O)C
• InChI: InChI=1S/C11H12BrNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: PZUQNQCQELEZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-3-acetamidopropanoic acid
• IUPAC Traditional name: 3-(4-bromophenyl)-3-acetamidopropanoic acid
• Synonyms: 3-(4-bromophenyl)-3-acetamidopropanoic acid

Database IDs

• MDL Number: MFCD00450114
• PubChem SID: 164307144
• PubChem CID: 44890937

CALCULATED PROPERTIES

• Acid pKa: 3.4894705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.54042935
• LogD (pH = 7.4): -1.91713
• Log P: 1.4613765
• Molar Refractivity: 62.0522 cm^3
• Polarizability: 24.182924 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%