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

• ChemBase ID: 37649
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClNO3/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: QPYOMMCYFFZXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid 97%; 1-(4-Chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 39629-87-3
• MDL Number: MFCD00158023
• PubChem SID: 161000956
• PubChem CID: 217785

CALCULATED PROPERTIES

• Acid pKa: 3.7772644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43943533
• LogD (pH = 7.4): -1.9879543
• Log P: 1.2847219
• Molar Refractivity: 57.8229 cm^3
• Polarizability: 22.473703 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Partition Coefficient: 1.046
• Hydrophobicity(logP): 2.574

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%