2-(4-bromophenyl)-2-(pyrrolidin-1-yl)acetic acid

• ChemBase ID: 237579
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: N1(C(C(=O)O)c2ccc(cc2)Br)CCCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Br)N1CCCC1
• InChI: InChI=1S/C12H14BrNO2/c13-10-5-3-9(4-6-10)11(12(15)16)14-7-1-2-8-14/h3-6,11H,1-2,7-8H2,(H,15,16)
• InChIKey: SQCJVKGBEMXJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-(pyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: (4-bromophenyl)(pyrrolidin-1-yl)acetic acid
• Synonyms: 2-(4-bromophenyl)-2-(pyrrolidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD11974261
• PubChem SID: 164293489
• PubChem CID: 43803533

CALCULATED PROPERTIES

• Acid pKa: 0.70307356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05021995
• LogD (pH = 7.4): 0.0052279993
• Log P: 0.050641723
• Molar Refractivity: 65.5944 cm^3
• Polarizability: 25.488947 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.924

Product Information

• Purity: 95%