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

• ChemBase编号: 162829
• 分子式: C11H9BrN2O
• 平均质量: 265.10596
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[4-(imidazol-1-yl)phenyl]ethanone
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 15.888013
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.541559
• LogD (pH = 7.4): 1.984348
• Log P: 2.016897
• 摩尔折射率: 72.1459 cm^3
• 极化性: 23.813423 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - B684478

An imidazole derivative as CB 1 receptor inverse agonist.

参考文献

• 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)