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

• ChemBase ID: 250118
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(c2c(C(=O)O)cccc2)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1ccccc1C(=O)O
• InChI: InChI=1S/C11H11NO3/c13-10-6-3-7-12(10)9-5-2-1-4-8(9)11(14)15/h1-2,4-5H,3,6-7H2,(H,14,15)
• InChIKey: WMLRBQWYIZGVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41790-73-2
• MDL Number: MFCD07339282
• PubChem SID: 164306028
• PubChem CID: 7130676

CALCULATED PROPERTIES

• Acid pKa: 3.5230026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0099413
• LogD (pH = 7.4): -2.4087794
• Log P: 0.95960814
• Molar Refractivity: 54.1884 cm^3
• Polarizability: 20.520828 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.455

Product Information

• Purity: 95%