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

• ChemBase ID: 11632
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1ccc(cc1)F
• InChI: InChI=1S/C11H10FNO3/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: JYYMPQMWOVXMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid; 4-Carboxy-1-(4-fluorophenyl)pyrrolidin-2-one; 1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 56617-43-7
• MDL Number: MFCD01569311
• PubChem SID: 160974939
• PubChem CID: 2912652

CALCULATED PROPERTIES

• Acid pKa: 3.7736762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9042444
• LogD (pH = 7.4): -2.4508946
• Log P: 0.8233791
• Molar Refractivity: 53.2345 cm^3
• Polarizability: 20.311556 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Partition Coefficient: 0.607
• Hydrophobicity(logP): 1.864

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%