1-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 60240
• Molecular Formular: C11H9Cl2NO3
• Molecular Mass: 274.10006
• Monoisotopic Mass: 272.99594851
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C11H9Cl2NO3/c12-7-2-8(13)4-9(3-7)14-5-6(11(16)17)1-10(14)15/h2-4,6H,1,5H2,(H,16,17)
• InChIKey: GPHFWWLZHYCCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3,5-Dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03426534
• PubChem SID: 162025981
• PubChem CID: 3583354

CALCULATED PROPERTIES

• Acid pKa: 3.5339508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07024499
• LogD (pH = 7.4): -1.476199
• Log P: 1.8887665
• Molar Refractivity: 62.6277 cm^3
• Polarizability: 24.433674 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.147

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%