1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 260267
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: C1(=O)N(c2cc(Br)ccc2)CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1cccc(c1)Br
• InChI: InChI=1S/C11H10BrNO3/c12-7-2-1-3-8(6-7)13-5-4-9(10(13)14)11(15)16/h1-3,6,9H,4-5H2,(H,15,16)
• InChIKey: IATZMARXQCZWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09803028
• PubChem SID: 164316177
• PubChem CID: 24275239

CALCULATED PROPERTIES

• Acid pKa: 3.11683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5495548
• LogD (pH = 7.4): -1.6535084
• Log P: 1.8054568
• Molar Refractivity: 60.8467 cm^3
• Polarizability: 23.482744 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%