3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium bromide

• ChemBase编号: 651
• 分子式: C22H26BrNO3
• 平均质量: 432.35074
• 单一同位素质量: 431.1096057
• SMILES: O(C1C2CC[N+](C1)(CC2)C)C(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC1C[N+]2(C)CCC1CC2.[Br-]
• InChI: InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1
• InChIKey: GKEGFOKQMZHVOW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium bromide
• IUPAC传统名: clidinium bromide; clidinium bromide bromide
• 商标名: Quarzan
• 别名: 可立啶; 克利溴铵; Clidinium; 3-[(Hydroxyphenylacetyl)oxy]-1-methyl-1-azoniabicyclo[2,2,2]octane Bromide, Ro-2-3773, Quarzan; Clidinium bromide; 3-Hydroxy-1-methylquinuclidinium bromide benzilate; CLIDINIUM BROMIDE

登记号

• CAS号: 7020-55-5; 3485-62-9
• EC号: 222-471-3
• MDL号: MFCD00078996
• PubChem SID: 24892253; 160964114
• PubChem CID: 19004

理论计算性质

JChem

• Acid pKa: 11.047503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0832231
• LogD (pH = 7.4): -1.0813938
• Log P: -1.0832465
• 摩尔折射率: 112.1351 cm^3
• 极化性: 39.71553 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.5
• LOG S: -6.01
• 溶解度: 3.77e-04 g/l

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 240-241°C

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: VD6125000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 级别: analytical standard

详细说明

MP Biomedicals - 02154994

(3-Hydroxy-1-methylquinuclidinium bromide benzilate)

DrugBank - DB00771

• Drug Groups: approved
• Description: Clidinium is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. It inhibits muscarinic actions of acetylcholine at postganglionic parasympathetic neuroeffector sites. It is used for the treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome.
• Indication: For the treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome.
• Pharmacology: Clidinium is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract.
• Toxicity: Signs of toxicity include confusion, paralytic ileus, urinary hesitancy/retention, and blurred vision.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia; Drugs.com

Toronto Research Chemicals - C576250

An anticholinergic. Used as an antispasmodic.

参考文献

• Zhang, L., et al.: Pharm. Res., 25, 1902 (2008)
• Sanderson, H., et al.: Toxicol Lett., 187, 84 (2008)