3-(2-oxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 16624
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(N2C(=O)CCC2)cc(ccc1)C(=O)O
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H11NO3/c13-10-5-2-6-12(10)9-4-1-3-8(7-9)11(14)15/h1,3-4,7H,2,5-6H2,(H,14,15)
• InChIKey: QESXXFDZRITHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)benzoic acid
• Synonyms: 3-(2-oxopyrrolidin-1-yl)benzoic acid; 3-(2-Oxo-pyrrolidin-1-yl)-benzoic acid

Database IDs

• CAS Number: 515813-05-5
• MDL Number: MFCD01422242
• PubChem SID: 160979931
• PubChem CID: 3240794

CALCULATED PROPERTIES

• Acid pKa: 3.9145956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63202196
• LogD (pH = 7.4): -2.2463813
• Log P: 0.95960814
• Molar Refractivity: 54.1884 cm^3
• Polarizability: 20.518995 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.005

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%