4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoic acid

• ChemBase ID: 278646
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1C(=O)C(CC1=O)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1NC(=O)C(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H11NO4/c14-10-6-9(11(15)13-10)5-7-1-3-8(4-2-7)12(16)17/h1-4,9H,5-6H2,(H,16,17)(H,13,14,15)
• InChIKey: KPNKKMDVTULRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoic acid
• Synonyms: 4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD20233488
• PubChem SID: 164334556
• PubChem CID: 53626264

CALCULATED PROPERTIES

• Acid pKa: 4.0679226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6589283
• LogD (pH = 7.4): -2.3341057
• Log P: 0.78547025
• Molar Refractivity: 58.8081 cm^3
• Polarizability: 22.485065 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 0.658

Product Information

• Purity: 95%