1-(2-hydroxyethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 244959
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: N1(C(=O)C=CC1=O)CCO
• Canonical SMILES: OCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C6H7NO3/c8-4-3-7-5(9)1-2-6(7)10/h1-2,8H,3-4H2
• InChIKey: AXTADRUCVAUCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-hydroxyethyl)pyrrole-2,5-dione
• Synonyms: 1-(2-hydroxyethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00465266
• PubChem SID: 164300869
• PubChem CID: 458487

CALCULATED PROPERTIES

• Acid pKa: 15.553513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1023289
• LogD (pH = 7.4): -1.1023289
• Log P: -1.1023289
• Molar Refractivity: 34.5404 cm^3
• Polarizability: 12.81946 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.893

Product Information

• Purity: 95%