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

• ChemBase ID: 58261
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H11NO3/c13-10-2-1-7-12(10)9-5-3-8(4-6-9)11(14)15/h3-6H,1-2,7H2,(H,14,15)
• InChIKey: YDKWTEYRNMUJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)benzoic acid
• Synonyms: 4-(2-Oxopyrrolidin-1-yl)benzoic acid; 4-(2-Oxo-pyrrolidin-1-yl)-benzoic acid

Database IDs

• CAS Number: 36151-44-7
• MDL Number: MFCD00768370
• PubChem SID: 162063024
• PubChem CID: 773130

CALCULATED PROPERTIES

• Acid pKa: 4.145296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4109796
• LogD (pH = 7.4): -2.110313
• Log P: 0.95960814
• Molar Refractivity: 54.1884 cm^3
• Polarizability: 20.518904 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Partition Coefficient: 1.123
• Hydrophobicity(logP): 2.005

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%