26095-59-0

• 常用中文名：奥替溴铵
• 常用英文名：Otilonium Bromide
• CAS号：26095-59-0
• 分子式：C₂₉H₄₃BrN₂O₄
• 分子量：563.567
• 相关类别： 生物化工 抑制剂 神经信号通路(Neuronal Signaling) AChR 抑制剂
• 发布时间：2018-05-24 08:00:00
• 更新时间：2024-01-01 20:03:01
• Otilonium溴化物有抗毒蕈碱活性,可用于解痉。

名称

• 中文名: 奥替溴铵
• 英文名: Octylonium Bromide
• 中文别名: 异雄酮.异雄酮; N,N-二乙基-N-甲基-2-[[4[[2-(辛基)苯甲酰]氨基]苯甲酰]氧基]乙烷铵溴化物; 奥替溴胺
• 英文别名: Doralin; Spasmoctyl 40; Ethanaminium (N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]; diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium,bromide; N,N-Diethyl-N-methyl-2-[(4-{[2-(octyloxy)benzoyl]amino}benzoyl)oxy]ethanaminium bromide; EINECS 247-457-4; MFCD00211142; Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1); Otilonium bromide; Otilonium (bromide)

物化性质

• 熔点: 130-133ºC
• 分子式: C₂₉H₄₃BrN₂O₄
• 分子量: 563.567
• 精确质量: 562.240601
• PSA: 64.63000
• LogP: 3.39840
• 外观性状: 白色粉末
• 储存条件: -20?C Freezer
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:5

  4.可旋转化学键数量:17

  5.互变异构体数量:4

  6.拓扑分子极性表面积:64.6

  7.重原子数量:36

  8.表面电荷:0

  9.复杂度:600

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:2

生物活性

• 描述: Otilonium溴化物有抗毒蕈碱活性,可用于解痉。
• 相关类别:
  信号通路 >> G 蛋白偶联受体/G 蛋白 >> 由mAChR
  信号通路 >> 神经信号通路 >> mAChR
  研究领域 >> 神经疾病
• 参考文献:

  [1]. Battaglia, G., et al., Otilonium bromide in irritable bowel syndrome: a double-blind, placebo-controlled, 15-week study. Aliment Pharmacol Ther, 1998. 12(10): p. 1003-10.

  [2]. Clave, P., et al., Randomised clinical trial: otilonium bromide improves frequency of abdominal pain, severity of distention and time to relapse in patients with irritable bowel syndrome. Aliment Pharmacol Ther, 2011. 34(4): p. 432-42.

  [3]. Lindqvist, S., et al., The colon-selective spasmolytic otilonium bromide inhibits muscarinic M(3) receptor-coupled calcium signals in isolated human colonic crypts. Br J Pharmacol, 2002. 137(7): p. 1134-42.

  [4]. Gandia, L., et al., Otilonium: a potent blocker of neuronal nicotinic ACh receptors in bovine chromaffin cells. Br J Pharmacol, 1996. 117(3): p. 463-470.

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : BP7610000 CHEMICAL NAME : Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, p-(o-(octyloxy)benzamido)benzoate CAS REGISTRY NUMBER : 26095-59-0 LAST UPDATED : 199112 DATA ITEMS CITED : 7 MOLECULAR FORMULA : C29-H43-N2-O4.Br MOLECULAR WEIGHT : 563.65 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >1650 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year: 15,417,1979 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 14100 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year: 15,417,1979 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >1500 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year: 15,417,1979 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 46500 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year: 15,417,1979 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : 650 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 39,3,1984 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : 85 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 39,3,1984 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : 1 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 39,3,1984

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P305 + P351 + P338
• 危害码 (欧洲): Xi
• 危险品运输编码: NONH for all modes of transport
• 海关编码: 2923900090

海关

海关编码	2923900090
中文概述	2923900090 其他季铵盐及季铵碱。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	2923900090 other quaternary ammonium salts and hydroxides。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%