4-chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 250334
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: c1(N2C(=O)CCC2)c(C(=O)O)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)N1CCCC1=O)C(=O)O
• InChI: InChI=1S/C11H10ClNO3/c12-7-3-4-8(11(15)16)9(6-7)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,15,16)
• InChIKey: ZHYKUDYDCHFXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid
• Synonyms: 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD07345578
• PubChem SID: 164306244
• PubChem CID: 7130938

CALCULATED PROPERTIES

• Acid pKa: 3.5210452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40778035
• LogD (pH = 7.4): -1.8053403
• Log P: 1.5636528
• Molar Refractivity: 58.9932 cm^3
• Polarizability: 22.458366 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 4.246

Product Information

• Purity: 95%