4-hydroxy-4-methylpyrrolidin-2-one

• ChemBase ID: 79360
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: N1C(=O)CC(C1)(O)C
• Canonical SMILES: CC1(O)CC(=O)NC1
• InChI: InChI=1S/C5H9NO2/c1-5(8)2-4(7)6-3-5/h8H,2-3H2,1H3,(H,6,7)
• InChIKey: IKBAOKIBAADRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-hydroxy-4-methylpyrrolidin-2-one
• Synonyms: 4-Hydroxy-4-methylpyrrolidin-2-one

Database IDs

• CAS Number: 53598-98-4
• MDL Number: MFCD00111581
• PubChem SID: 162044123
• PubChem CID: 2775003

CALCULATED PROPERTIES

• Acid pKa: 14.090443
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2180288
• LogD (pH = 7.4): -1.2180289
• Log P: -1.2180288
• Molar Refractivity: 28.1036 cm^3
• Polarizability: 11.098675 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140°C
• Hydrophobicity(logP): -0.609

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%