1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 262889
• Molecular Formular: C11H9Cl2NO3
• Molecular Mass: 274.10006
• Monoisotopic Mass: 272.99594851
• SMILES: N1(C(=O)C(C(=O)O)CC1)c1cc(ccc1Cl)Cl
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(13)9(5-6)14-4-3-7(10(14)15)11(16)17/h1-2,5,7H,3-4H2,(H,16,17)
• InChIKey: AGIGPQDMAKFWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09814355
• PubChem SID: 164318799
• PubChem CID: 24275247

CALCULATED PROPERTIES

• Acid pKa: 3.4332945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18909049
• LogD (pH = 7.4): -1.1494625
• Log P: 2.2447934
• Molar Refractivity: 62.8335 cm^3
• Polarizability: 24.439802 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%