4-hydroxy-1-methylpyrrolidin-2-one

• ChemBase ID: 245065
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(=O)N(CC(C1)O)C
• Canonical SMILES: OC1CC(=O)N(C1)C
• InChI: InChI=1S/C5H9NO2/c1-6-3-4(7)2-5(6)8/h4,7H,2-3H2,1H3
• InChIKey: YRVPVSMWSPGZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-hydroxy-1-methylpyrrolidin-2-one
• Synonyms: 4-hydroxy-1-methylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD19665445
• PubChem SID: 164300975
• PubChem CID: 17811779

CALCULATED PROPERTIES

• Acid pKa: 14.645245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2749294
• LogD (pH = 7.4): -1.2749294
• Log P: -1.2749294
• Molar Refractivity: 28.3621 cm^3
• Polarizability: 11.098675 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.414

Product Information

• Purity: 95%