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

• ChemBase ID: 796962
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1(C(=O)C(CC1)CO)C
• Canonical SMILES: CN1CCC(C1=O)CO
• InChI: InChI=1S/C6H11NO2/c1-7-3-2-5(4-8)6(7)9/h5,8H,2-4H2,1H3
• InChIKey: DOKXBBFVQUNEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 3-(hydroxymethyl)-1-methylpyrrolidin-2-one
• Synonyms: 3-(HydroxyMethyl)-1-Methylpyrrolidin-2-one

Database IDs

• CAS Number: 577780-05-3

CALCULATED PROPERTIES

• Acid pKa: 15.267146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0937182
• LogD (pH = 7.4): -1.0937182
• Log P: -1.093718
• Molar Refractivity: 33.5038 cm^3
• Polarizability: 12.922368 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%