1-(hydroxymethyl)pyrrolidine-2,5-dione

• ChemBase ID: 274416
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: N1(C(=O)CCC1=O)CO
• Canonical SMILES: OCN1C(=O)CCC1=O
• InChI: InChI=1S/C5H7NO3/c7-3-6-4(8)1-2-5(6)9/h7H,1-3H2
• InChIKey: AZVYYSCOCHRFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(hydroxymethyl)pyrrolidine-2,5-dione
• Synonyms: 1-(hydroxymethyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD01328751
• PubChem SID: 164330326
• PubChem CID: 95286

CALCULATED PROPERTIES

• Acid pKa: 13.919048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3497965
• LogD (pH = 7.4): -1.3497967
• Log P: -1.3497965
• Molar Refractivity: 28.2799 cm^3
• Polarizability: 11.264132 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.064

Product Information

• Purity: 95%