4-(4-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 116904
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1C(=O)CC(c2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)C1CNC(=O)C1
• InChI: InChI=1S/C11H13NO2/c1-14-10-4-2-8(3-5-10)9-6-11(13)12-7-9/h2-5,9H,6-7H2,1H3,(H,12,13)
• InChIKey: YDVYLFOSWUPISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)pyrrolidin-2-one
• Synonyms: 4-(4-methoxyphenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 103859-86-5
• MDL Number: MFCD00297168
• PubChem SID: 162102349
• PubChem CID: 4656224

CALCULATED PROPERTIES

• Acid pKa: 14.34082
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7614962
• LogD (pH = 7.4): 0.7614962
• Log P: 0.76149625
• Molar Refractivity: 53.2877 cm^3
• Polarizability: 20.688705 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Partition Coefficient: 0.842
• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%; 95+%