3-bromo-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 286173
• Molecular Formular: C12H14BrNO3
• Molecular Mass: 300.14846
• Monoisotopic Mass: 299.01570531
• SMILES: N1(C(=O)C(CC1)Br)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)N1CCC(C1=O)Br
• InChI: InChI=1S/C12H14BrNO3/c1-16-9-5-8(6-10(7-9)17-2)14-4-3-11(13)12(14)15/h5-7,11H,3-4H2,1-2H3
• InChIKey: PXSYUVUTAWDSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD19187939
• PubChem SID: 180671704
• PubChem CID: 55235769

CALCULATED PROPERTIES

• Acid pKa: 18.603065
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5829098
• LogD (pH = 7.4): 1.5829098
• Log P: 1.5829098
• Molar Refractivity: 67.3417 cm^3
• Polarizability: 26.002007 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.983

Product Information

• Purity: 95%