1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione

• ChemBase ID: 285959
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1(C(=O)C(C(C1=O)O)O)Cc1ccccc1
• Canonical SMILES: OC1C(=O)N(C(=O)C1O)Cc1ccccc1
• InChI: InChI=1S/C11H11NO4/c13-8-9(14)11(16)12(10(8)15)6-7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2
• InChIKey: IZBMPGFJNIDMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
• IUPAC Traditional name: 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
• Synonyms: 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD00453797
• PubChem SID: 180671490
• PubChem CID: 519682

CALCULATED PROPERTIES

• Acid pKa: 11.159136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47564024
• LogD (pH = 7.4): -0.47571486
• Log P: -0.4756393
• Molar Refractivity: 54.4671 cm^3
• Polarizability: 21.39548 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.138

Product Information

• Purity: 95%