5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride

• ChemBase编号: 172513
• 分子式: C13H17ClN2
• 平均质量: 236.74048
• 单一同位素质量: 236.10802623
• SMILES: c1(cccc(c1C)C)C(c1cnc[nH]1)C.Cl
• Canonical SMILES: Cc1cccc(c1C)C(c1cnc[nH]1)C.Cl
• InChI: InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H
• InChIKey: VPNGEIHDPSLNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride; 4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride
• IUPAC传统名: medetomidine hydrochloride; medetomidina hydrochloride
• 别名: 4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole MonoHydrochloride; Domitor; MPV 785; Metomidine; Zalopine; Detomidine HCl; Medetomidine Hydrochloride; 4-((s)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride; (r)-4-(1-(2,3-dimethylphenyl)ethyl)-1h-imidazole hydrochloride; Medetomidine HCl

登记号

• CAS号: 86347-15-1; 145108-58-3
• PubChem SID: 164228423
• PubChem CID: 68601

理论计算性质

• Acid pKa: 14.088406
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.603611
• LogD (pH = 7.4): 3.3389173
• Log P: 3.3903148
• 摩尔折射率: 62.9831 cm^3
• 极化性: 23.892708 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid
• 熔点: 164-166°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: Adrenergic Receptor

产品相关信息

• 纯度: 97%
• 成盐信息: HCl

详细说明

Toronto Research Chemicals - M203250

α2-Adrenergic agonist. Sedative; analgesic.

参考文献

• Scheinin, M., et al.: Br. J. Clin. Pharmacol., 24, 443 (1987)
• Stenberg, D., et al.: J. Vet. Pharmacol. Ther., 10, 319 (1987)
• Virtanen, R., et al.: Eur. J. Pharmacol., 150, 9 (1987)
• Cullen, L.K., et al.: Br. Vet. J., 152, 519 (1987)