2-(2,5-dioxopyrrolidin-3-yl)acetic acid

• ChemBase ID: 25192
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: N1C(=O)C(CC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1CC(=O)NC1=O
• InChI: InChI=1S/C6H7NO4/c8-4-1-3(2-5(9)10)6(11)7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)
• InChIKey: BUOBSJLBSQRFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxopyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: (2,5-dioxopyrrolidin-3-yl)acetic acid
• Synonyms: (2,5-Dioxopyrrolidin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD09036137
• PubChem SID: 160988499
• PubChem CID: 233310

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8445957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.985304
• LogD (pH = 7.4): -4.5682263
• Log P: -1.3261584
• Molar Refractivity: 33.1223 cm^3
• Polarizability: 13.091216 Å^3
• Polar Surface Area: 83.47 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false