4-(hydroxymethyl)-1-methylpyrrolidin-2-one

• ChemBase ID: 88781
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1(C(=O)CC(C1)CO)C
• Canonical SMILES: OCC1CC(=O)N(C1)C
• InChI: InChI=1S/C6H11NO2/c1-7-3-5(4-8)2-6(7)9/h5,8H,2-4H2,1H3
• InChIKey: AEJLDXOAORTQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-1-methylpyrrolidin-2-one
• Synonyms: 4-(Hydroxymethyl)-1-methyl-2-oxo-pyrollidine; 4-(Hydroxymethyl)-1-methylpyrrolidin-2-one

Database IDs

• CAS Number: 59887-20-6
• MDL Number: MFCD09055222
• PubChem SID: 162075688
• PubChem CID: 21914263

CALCULATED PROPERTIES

• Acid pKa: 15.411836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3860823
• LogD (pH = 7.4): -1.3860823
• Log P: -1.3860823
• Molar Refractivity: 33.4561 cm^3
• Polarizability: 12.922368 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-123°C/0.08mm
• Partition Coefficient: -1.057

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95+%