4-(2,5-dioxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 31399
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(C(=O)CCC1=O)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCC(=O)N1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,15,16)
• InChIKey: ZFHIOWPHEFPSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2,5-dioxopyrrolidin-1-yl)benzoic acid
• Synonyms: 4-(2,5-dioxopyrrolidin-1-yl)benzoic acid; 4-(2,5-Dioxo-pyrrolidin-1-yl)-benzoic acid

Database IDs

• CAS Number: 60693-33-6
• MDL Number: MFCD00022602
• PubChem SID: 160994706
• PubChem CID: 351361

CALCULATED PROPERTIES

• Acid pKa: 4.033468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93163204
• LogD (pH = 7.4): -2.5938144
• Log P: 0.54574585
• Molar Refractivity: 54.2119 cm^3
• Polarizability: 20.645153 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.026

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%