1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 118483
• Molecular Formular: C11H9BrFNO3
• Molecular Mass: 302.0964632
• Monoisotopic Mass: 300.97498337
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(cc(cc1)Br)F
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(cc1F)Br
• InChI: InChI=1S/C11H9BrFNO3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)
• InChIKey: XOCQMDMNCXKMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09811892
• PubChem SID: 162098067
• PubChem CID: 18070073

CALCULATED PROPERTIES

• Acid pKa: 3.1164029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7632768
• LogD (pH = 7.4): -1.8668976
• Log P: 1.5921317
• Molar Refractivity: 60.8573 cm^3
• Polarizability: 23.34765 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.44

Product Information

• Purity: 95+%