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

• ChemBase ID: 38300
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: C1=CC(=O)N(C1=O)CO
• Canonical SMILES: OCN1C(=O)C=CC1=O
• InChI: InChI=1S/C5H5NO3/c7-3-6-4(8)1-2-5(6)9/h1-2,7H,3H2
• InChIKey: BHPDNFUVYQFFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(hydroxymethyl)pyrrole-2,5-dione
• Synonyms: N-Hydroxymethylmaleimide; N-Methylolmaleimide; N-(Hydroxymethyl)maleimide; 1-(Hydroxymethyl)-1H-pyrrole-2,5-dione; N-Maleimidomethanol

Database IDs

• CAS Number: 5063-96-7
• MDL Number: MFCD09753640
• PubChem SID: 161001607
• PubChem CID: 227678

CALCULATED PROPERTIES

• Acid pKa: 13.905349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9922279
• LogD (pH = 7.4): -0.9922281
• Log P: -0.9922279
• Molar Refractivity: 29.3499 cm^3
• Polarizability: 11.009484 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 95-98°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - M138675

A sulfhydryl reactive crosslinking reagent.