4-(hydroxymethyl)-5-(4-methoxyphenyl)-1-methylpyrrolidin-2-one

• ChemBase ID: 276723
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(C(=O)CC(C1c1ccc(cc1)OC)CO)C
• Canonical SMILES: OCC1CC(=O)N(C1c1ccc(cc1)OC)C
• InChI: InChI=1S/C13H17NO3/c1-14-12(16)7-10(8-15)13(14)9-3-5-11(17-2)6-4-9/h3-6,10,13,15H,7-8H2,1-2H3
• InChIKey: JGWMURNQDNQMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-5-(4-methoxyphenyl)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-5-(4-methoxyphenyl)-1-methylpyrrolidin-2-one
• Synonyms: 4-(hydroxymethyl)-5-(4-methoxyphenyl)-1-methylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD19382290
• PubChem SID: 164332633
• PubChem CID: 54594326

CALCULATED PROPERTIES

• Acid pKa: 15.391349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24048652
• LogD (pH = 7.4): 0.24048662
• Log P: 0.24048662
• Molar Refractivity: 64.2021 cm^3
• Polarizability: 24.998508 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.287

Product Information

• Purity: 95%