3-bromo-1-(4-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 279239
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(C(=O)C(CC1)Br)c1ccc(cc1)C
• Canonical SMILES: BrC1CCN(C1=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H12BrNO/c1-8-2-4-9(5-3-8)13-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3
• InChIKey: CBHGLEBQOJIZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(4-methylphenyl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(4-methylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD16991879
• PubChem SID: 164335149
• PubChem CID: 53213608

CALCULATED PROPERTIES

• Acid pKa: 18.616104
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4116738
• LogD (pH = 7.4): 2.4116738
• Log P: 2.4116738
• Molar Refractivity: 59.4565 cm^3
• Polarizability: 22.624619 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%