2-bromo-1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 162829
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: c1(ccc(cc1)C(=O)CBr)n1cncc1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C11H9BrN2O/c12-7-11(15)9-1-3-10(4-2-9)14-6-5-13-8-14/h1-6,8H,7H2
• InChIKey: DDQNJOAJAWHIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(imidazol-1-yl)phenyl]ethanone
• Synonyms: 2-Bromo-1-[4-(1H-imidazol-1-yl)phenyl]ethanone; 2-Bromo-4'-(imidazol-1-yl)acetophenone; 2-BROMO-1-(4-IMIDAZOL-1-YL-PHENYL)-ETHANONE

Database IDs

• CAS Number: 110668-69-4
• PubChem SID: 162256964
• PubChem CID: 20031311

CALCULATED PROPERTIES

• Acid pKa: 15.888013
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.541559
• LogD (pH = 7.4): 1.984348
• Log P: 2.016897
• Molar Refractivity: 72.1459 cm^3
• Polarizability: 23.813423 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B684478

An imidazole derivative as CB 1 receptor inverse agonist.

REFERENCES

• Beasley, C., et al.: Clin. Ther., 22, 1319 (2000)
• Barbier, A., et al.: Br. J. Pharmacol., 143, 649 (2000)
• Keith, J., et al.: Bioorg. Med. Chem. Lett., 17, 702 (2000)