3-(2,5-dioxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 18082
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(c2cc(C(=O)O)ccc2)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H9NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-3,6H,4-5H2,(H,15,16)
• InChIKey: BEQRYKGDEGNALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid
• Synonyms: 3-(2,5-Dioxo-pyrrolidin-1-yl)-benzoic acid; 3-(2,5-Dioxopyrrolidin-1-yl)benzoic acid

Database IDs

• CAS Number: 60693-31-4
• MDL Number: MFCD00523325
• PubChem SID: 160981389
• PubChem CID: 692331

CALCULATED PROPERTIES

• Acid pKa: 3.893239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.066467
• LogD (pH = 7.4): -2.6713254
• Log P: 0.54574585
• Molar Refractivity: 54.2119 cm^3
• Polarizability: 20.645012 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 0.026

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%