cas号： 26095-59-0 ，名称：奥替溴铵的性质/作用/用途-化学加百科

奥替溴铵

奥替溴铵基本信息
CAS号	26095-59-0	分子式	C29H43N2O4.Br
分子量	563.57820	精确质量	562.24062
PSA	64.63000	LogP	3.39840

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基本信息制备方法与用途物化性质安全信息毒性海关数据结构与计算数据

基本信息展开↓

CAS号：: 26095-59-0
3D弹球模型：: 立即前往扯扯看
分子式：: C29H43N2O4.Br
分子量：: 563.57820
中文名称：: 奥替溴铵
英文名称：: Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1)
中文别名：: 奥替溴铵;
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：: Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1);
Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, p-[o-(octyloxy)benzamido]benzoate (8CI);
Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (9CI);
Benzoic acid, p-[o-(octyloxy)benzamido]-, ester with diethyl(2-hydroxyethyl)methylammonium bromide (8CI);
Octylonium bromide;
Otilonium bromide;
SP 63;
Spasmomen
精确分子量/精确质量：: 562.24062
极性分子表面积/PSA：: 64.63000
油水分配系数/LogP：: LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：: 247-457-4
InChI：: InChI=1/C28H40N2O4.BrH/c1-5-8-9-10-13-21-33-26-15-12-11-14-25(26)27(31)29-24-18-16-23(17-19-24)28(32)34-22-20-30(4,6-2)7-3;/h11-12,14-19H,5-10,13,20-22H2,1-4H3;1H

生产制备方法及用途展开↓

制备方法

对于消化道平滑肌能够发挥强烈的解痉作用。

用途简介

物化性质展开↓

外观与性状：: 白色粉末
熔点：: 130-133ºC

安全信息展开↓

海关代码：: 2923900090

毒理性展开↓

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

海关数据查看详细

中国海关编码：2923900090

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
摘要/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%

分子结构与计算化学数据展开↓

计算化学数据

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