1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 113397
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H10BrNO3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: MDFOXHGBFTXKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Bromo-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 91348-51-5
• MDL Number: MFCD00448856
• PubChem SID: 162098757
• PubChem CID: 2912208

CALCULATED PROPERTIES

• Acid pKa: 3.2350843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79484177
• LogD (pH = 7.4): -1.989633
• Log P: 1.4494299
• Molar Refractivity: 60.6409 cm^3
• Polarizability: 23.482561 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Partition Coefficient: 1.252
• Hydrophobicity(logP): 2.724

Product Information

• Purity: 95%; 95+%