溴哌喷酯

溴哌喷酯 基本信息
CAS号 125-51-9 分子式 C22H28NO3.Br
分子量 434.37480 精确质量  433.12526
PSA  46.53000 LogP  0.05740

基本信息 展开↓

CAS号:
125-51-9
3D弹球模型:
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分子式:
C22H28NO3.Br
分子量:
434.37480
中文名称:
溴哌喷酯
英文名称:
Piperidinium, 1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-, bromide (1:1)
中文别名:
溴哌喷酯;
匹普泰尔
英文别名:
Piperidinium, 1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-, bromide (1:1);
1-Ethyl-3-hydroxy-1-methylpiperidinium bromide benzilate (6CI,7CI);
Piperidinium, 1-ethyl-3-[(hydroxydiphenylacetyl)oxy]-1-methyl-, bromide (9CI);
Piperidinium, 1-ethyl-3-hydroxy-1-methyl-, bromide, benzilate (8CI);
Benzilic acid, ester with 1-ethyl-3-hydroxy-1-methylpiperidinium bromide (8CI);
Babytal;
JB 323;
N-Ethyl-3-piperidyl benzilate methobromide;
NSC 4347;
Pibenzolone bromide;
Pipenzolate bromide;
Pipenzolate methobromide;
Piper;
Piptal;
Piptal (tablet);
Piptalake;
QPB
精确分子量/精确质量:
433.12526
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。
贝尔斯坦号/MDL:
MFCD00079275
EINECS:
204-741-2
InChI:
The Key: XEDCWWFPZMHXCM-UHFFFAOYSA-M

物化性质展开↓

外观与性状:
白色粉末

安全信息展开↓

海关代码:
2933399090
危险类别码:
R22
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 74-83-9

    溴甲烷

  • 125-51-9

    溴哌喷酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TN5425000
CHEMICAL NAME :
Piperidinium, 1-ethyl-3-hydroxy-1-methyl-, bromide, benzilate
CAS REGISTRY NUMBER :
125-51-9
LAST UPDATED :
199209
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C22-H28-N-O3.Br
MOLECULAR WEIGHT :
434.42
WISWESSER LINE NOTATION :
T6KTJ A2 A1 COVXQR&R &Q &E

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 :
916 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
29ZVAB "Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969 Volume(issue)/page/year: -,97,1969
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
904 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
18 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
29ZVAB "Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969 Volume(issue)/page/year: -,97,1969
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1140 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
18 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Vascular - BP lowering not characterized in autonomic section Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 112,64,1954
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
22 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)

海关数据查看详细

中国海关编码:2933399090

概述:
2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:4

4.可旋转化学键数量:6

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:27

8.表面电荷:0

9.复杂度:450

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:2

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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