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

• ChemBase ID: 285926
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: N1(C(=O)C=CC1=O)CC(O)C
• Canonical SMILES: CC(CN1C(=O)C=CC1=O)O
• InChI: InChI=1S/C7H9NO3/c1-5(9)4-8-6(10)2-3-7(8)11/h2-3,5,9H,4H2,1H3
• InChIKey: YWFOKXPDJMYPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14597494
• PubChem SID: 180671457
• PubChem CID: 12858661

CALCULATED PROPERTIES

• Acid pKa: 15.247935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6857538
• LogD (pH = 7.4): -0.6857539
• Log P: -0.6857538
• Molar Refractivity: 38.9592 cm^3
• Polarizability: 14.636667 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): -0.584

Product Information

• Purity: 95%