1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 60241
• Molecular Formular: C12H12BrNO3
• Molecular Mass: 298.13258
• Monoisotopic Mass: 297.00005525
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(cc(cc1)C)Br
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(cc1Br)C
• InChI: InChI=1S/C12H12BrNO3/c1-7-2-3-10(9(13)4-7)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)
• InChIKey: LRLGMGTXNVDSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09811929
• PubChem SID: 162025982
• PubChem CID: 18070775

CALCULATED PROPERTIES

• Acid pKa: 3.3407526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18126273
• LogD (pH = 7.4): -1.4542937
• Log P: 1.9628512
• Molar Refractivity: 65.6821 cm^3
• Polarizability: 25.222992 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%