4-(4-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 117163
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N1C(=O)CC(c2ccc(cc2)C)C1
• Canonical SMILES: O=C1NCC(C1)c1ccc(cc1)C
• InChI: InChI=1S/C11H13NO/c1-8-2-4-9(5-3-8)10-6-11(13)12-7-10/h2-5,10H,6-7H2,1H3,(H,12,13)
• InChIKey: FSSVYVXCCKLTOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55656-95-6
• MDL Number: MFCD19347434
• PubChem SID: 162102399
• PubChem CID: 12504092

CALCULATED PROPERTIES

• Acid pKa: 14.833889
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4325888
• LogD (pH = 7.4): 1.4325888
• Log P: 1.4325889
• Molar Refractivity: 51.8657 cm^3
• Polarizability: 19.937357 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.184

Product Information

• Purity: 95+%