3-hydroxy-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 247383
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: N1(C(=O)CC(C1=O)O)C
• Canonical SMILES: OC1CC(=O)N(C1=O)C
• InChI: InChI=1S/C5H7NO3/c1-6-4(8)2-3(7)5(6)9/h3,7H,2H2,1H3
• InChIKey: NLKACWKSCREJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-hydroxy-1-methylpyrrolidine-2,5-dione
• Synonyms: 3-hydroxy-1-methylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD04118117
• PubChem SID: 164303293
• PubChem CID: 260809

CALCULATED PROPERTIES

• Acid pKa: 12.890254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.484954
• LogD (pH = 7.4): -1.4849553
• Log P: -1.484954
• Molar Refractivity: 28.5163 cm^3
• Polarizability: 11.264132 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 87°C
• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%