溴代甲基阿托品

溴代甲基阿托品 基本信息
CAS号 2870-71-5 分子式 C18H26NO3.Br
分子量 384.31459 精确质量 　383.10961
PSA 　46.53000 LogP 　-0.96170
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等价的CAS号：

2870-71-5,4662-16-2,74347-29-8,150455-57-5,150521-11-2,150521-13-4
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目录
基本信息 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
2870-71-5
3D弹球模型：
立即前往扯扯看
分子式：
C18H26NO3.Br
分子量：
384.31459
中文名称：
溴代甲基阿托品
英文名称：
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide (1:1), (3-endo)-
中文别名：
溴代甲基阿托品;
溴甲阿托品
英文别名：
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide (1:1), (3-endo)-;
1αH,5αH-Tropanium, 3α-hydroxy-8-methyl-, bromide, (±)-tropate (8CI);
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, (3-endo)- (9CI);
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, endo-(±)-;
8-Methylatropinium bromide (6CI,7CI);
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, endo-;
Atropine methobromide;
Atropine methyl bromide;
Hyoscyamine methyl bromide;
Methylatropine bromide;
Methylatropinium bromide;
Mintussin;
Mydriasin;
N-Methylatropine bromide;
N-Methylatropinium bromide;
NSC 61810;
Tropin
精确分子量/精确质量：
383.10961
极性分子表面积/PSA：
46.53000
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：
220-700-1
InChI：
The Key: XMLNCADGRIEXPK-LRGLDPIYSA-M

安全信息展开↓

危险类别码：
22-50/53
RTECS号：
YM3720000
危险标志：
Xn,N

合成路线查看所有的合成路线

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YM3720000
CHEMICAL NAME :
1-alpha-H,5-alpha-H-Tropanium, 3-alpha-hydroxy-8-methyl-, bromide, (+-)-tropate (ester)
CAS REGISTRY NUMBER :
2870-71-5
LAST UPDATED :
199701
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C18-H26-N-O3.Br
MOLECULAR WEIGHT :
384.36

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 :
1050 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 180,155,1969
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 180,155,1969
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraduodenal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
312 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 180,155,1969
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1640 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. (Nippon Yakuri Gakkai, c/o Kyoto Daigaku Igakubu Yakurigaku Kyoshitsu, Konoe-cho, Yoshida, Sakyo-ku, Kyoto 606, Japan) V.40- 1944- Volume(issue)/page/year: 53,1125,1957
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
75 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - somnolence (general depressed activity) Behavioral - ataxia
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 21,1727,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
242 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 18,1132,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
9950 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. (Nippon Yakuri Gakkai, c/o Kyoto Daigaku Igakubu Yakurigaku Kyoshitsu, Konoe-cho, Yoshida, Sakyo-ku, Kyoto 606, Japan) V.40- 1944- Volume(issue)/page/year: 53,1125,1957
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
358 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,1172,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
118 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,1172,1990

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:4

4.可旋转化学键数量:5

5.互变异构体数量:无

6.拓扑分子极性表面积:46.5

7.重原子数量:23

8.表面电荷:0

9.复杂度:387

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:3

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

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