1-(4-bromobenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 266890
• Molecular Formular: C12H12BrNO3
• Molecular Mass: 298.13258
• Monoisotopic Mass: 297.00005525
• SMILES: N1(C(=O)c2ccc(cc2)Br)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H12BrNO3/c13-9-5-3-8(4-6-9)11(15)14-7-1-2-10(14)12(16)17/h3-6,10H,1-2,7H2,(H,16,17)
• InChIKey: URXUXNFNMXRTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-bromobenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(4-bromophenyl)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09043808
• PubChem SID: 164322800
• PubChem CID: 16771510

CALCULATED PROPERTIES

• Acid pKa: 2.8525128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45929283
• LogD (pH = 7.4): -1.3539774
• Log P: 2.135728
• Molar Refractivity: 65.9235 cm^3
• Polarizability: 25.102383 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%