2-{[1-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 245114
• Molecular Formular: C11H9BrN2O2S
• Molecular Mass: 313.17036
• Monoisotopic Mass: 311.95681054
• SMILES: c1(n(c2ccc(cc2)Br)ccn1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nccn1c1ccc(cc1)Br
• InChI: InChI=1S/C11H9BrN2O2S/c12-8-1-3-9(4-2-8)14-6-5-13-11(14)17-7-10(15)16/h1-6H,7H2,(H,15,16)
• InChIKey: PEEPFTNBRLCVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(4-bromophenyl)imidazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[1-(4-bromophenyl)-1H-imidazol-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06386696
• PubChem SID: 164301024
• PubChem CID: 4961829

CALCULATED PROPERTIES

• Acid pKa: 3.1122518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77654916
• LogD (pH = 7.4): -0.6277683
• Log P: 1.4115033
• Molar Refractivity: 80.0936 cm^3
• Polarizability: 27.505632 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 3.083

Product Information

• Purity: 95%