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

• ChemBase ID: 277371
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(C(=O)CC(C1)CO)c1ccccc1
• Canonical SMILES: OCC1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C11H13NO2/c13-8-9-6-11(14)12(7-9)10-4-2-1-3-5-10/h1-5,9,13H,6-8H2
• InChIKey: JVDJUABJKGWBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-1-phenylpyrrolidin-2-one
• Synonyms: 4-(hydroxymethyl)-1-phenylpyrrolidin-2-one

Database IDs

• CAS Number: 64320-90-7
• MDL Number: MFCD09055223
• PubChem SID: 164333281
• PubChem CID: 10012763

CALCULATED PROPERTIES

• Acid pKa: 15.411086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27187616
• LogD (pH = 7.4): 0.27187616
• Log P: 0.27187616
• Molar Refractivity: 53.2337 cm^3
• Polarizability: 20.622509 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.634

Product Information

• Purity: 95%