1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 262658
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: C1(=O)N(CCC1C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClNO3/c12-7-1-3-8(4-2-7)13-6-5-9(10(13)14)11(15)16/h1-4,9H,5-6H2,(H,15,16)
• InChIKey: ANLNOUYHIMXGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03932876
• PubChem SID: 164318568
• PubChem CID: 4057084

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.18529527
• LogD (pH = 7.4): -1.6758646
• Log P: 1.6407487
• Molar Refractivity: 58.0287 cm^3
• Polarizability: 22.473656 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.6718037
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.212

Product Information

• Purity: 95%