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

• ChemBase ID: 260020
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: N1(C(=O)C(C(=O)O)CC1)c1c(Br)cccc1
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1ccccc1Br
• InChI: InChI=1S/C11H10BrNO3/c12-8-3-1-2-4-9(8)13-6-5-7(10(13)14)11(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: KHXLOSLERFFIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09814386
• PubChem SID: 164315930
• PubChem CID: 24275238

CALCULATED PROPERTIES

• Acid pKa: 3.1006339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5645873
• LogD (pH = 7.4): -1.655897
• Log P: 1.8054568
• Molar Refractivity: 60.8467 cm^3
• Polarizability: 23.487133 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.042

Product Information

• Purity: 95%