4-(hydroxymethyl)-1-(2-phenylethyl)pyrrolidin-2-one

• ChemBase ID: 235163
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(C(=O)CC(C1)CO)CCc1ccccc1
• Canonical SMILES: OCC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C13H17NO2/c15-10-12-8-13(16)14(9-12)7-6-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
• InChIKey: UVEBOTMFTLQXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10003998
• PubChem SID: 164291073
• PubChem CID: 295636

CALCULATED PROPERTIES

• Acid pKa: 15.4118185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6270518
• LogD (pH = 7.4): 0.627052
• Log P: 0.627052
• Molar Refractivity: 62.8237 cm^3
• Polarizability: 24.31513 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -0.098

Product Information

• Purity: 95%