1-(3-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 118487
• Molecular Formular: C12H12BrNO3
• Molecular Mass: 298.13258
• Monoisotopic Mass: 297.00005525
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)C)Br
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)Br)C
• InChI: InChI=1S/C12H12BrNO3/c1-7-2-3-9(5-10(7)13)14-6-8(12(16)17)4-11(14)15/h2-3,5,8H,4,6H2,1H3,(H,16,17)
• InChIKey: DAZXJWGHPXIGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653425
• PubChem SID: 162099086
• PubChem CID: 45496785

CALCULATED PROPERTIES

• Acid pKa: 3.362262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16076411
• LogD (pH = 7.4): -1.4492978
• Log P: 1.9628512
• Molar Refractivity: 65.6821 cm^3
• Polarizability: 25.219786 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.585

Product Information

• Purity: 95+%