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

• ChemBase ID: 38088
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C11H10ClNO3/c12-8-2-1-3-9(5-8)13-6-7(11(15)16)4-10(13)14/h1-3,5,7H,4,6H2,(H,15,16)
• InChIKey: PBIAEAYJEYOSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid; 4-Carboxy-1-(3-chlorophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 92847-41-1
• MDL Number: MFCD01330895
• PubChem SID: 161001395
• PubChem CID: 2804434

CALCULATED PROPERTIES

• Acid pKa: 3.7789915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43776685
• LogD (pH = 7.4): -1.9871827
• Log P: 1.2847219
• Molar Refractivity: 57.8229 cm^3
• Polarizability: 22.4775 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Partition Coefficient: 1.083
• Hydrophobicity(logP): 2.574

Safety Information

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

Product Information

• Purity: 95%; 95+%