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

• ChemBase ID: 250987
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)CCC1=O)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCC(=O)N1Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H11NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h1-4H,5-7H2,(H,16,17)
• InChIKey: CZYMXZWZYTZRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD08691075
• PubChem SID: 164306897
• PubChem CID: 16226831

CALCULATED PROPERTIES

• Acid pKa: 4.0651417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8347888
• LogD (pH = 7.4): -2.5082626
• Log P: 0.6122605
• Molar Refractivity: 59.0469 cm^3
• Polarizability: 22.482983 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%