1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 13989
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: N1(c2c(cccc2)Cl)CC(CC1=O)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccccc1Cl
• InChI: InChI=1S/C11H10ClNO3/c12-8-3-1-2-4-9(8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: ACCRKQWGKXZJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Chloro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-(2-Chlorophenyl)-2-oxopyrrolidine-4-carboxylic acid; 1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 91349-19-8
• MDL Number: MFCD01141767
• PubChem SID: 160977296
• PubChem CID: 2889673

CALCULATED PROPERTIES

• Acid pKa: 3.7847078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43224475
• LogD (pH = 7.4): -1.9846168
• Log P: 1.2847219
• Molar Refractivity: 57.8229 cm^3
• Polarizability: 22.48964 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Partition Coefficient: 1.044
• Hydrophobicity(logP): 2.174

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%