苯维溴铵

苯维溴铵 基本信息
CAS号 125-60-0 分子式 C22H29N2O.Br
分子量 417.39161 精确质量  416.14632
PSA  43.09000 LogP  1.14170

基本信息 展开↓

CAS号:
125-60-0
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分子式:
C22H29N2O.Br
分子量:
417.39161
中文名称:
苯维溴铵
英文名称:
Piperidinium, 1-(4-amino-4-oxo-3,3-diphenylbutyl)-1-methyl-, bromide (1:1)
中文别名:
苯维溴铵
英文别名:
Piperidinium, 1-(4-amino-4-oxo-3,3-diphenylbutyl)-1-methyl-, bromide (1:1);
1-(3-Carbamoyl-3,3-diphenylpropyl)-1-methylpiperidinium bromide (6CI,7CI);
Piperidinium, 1-(3-carbamoyl-3,3-diphenylpropyl)-1-methyl-, bromide (8CI);
Piperidinium, 1-(4-amino-4-oxo-3,3-diphenylbutyl)-1-methyl-, bromide (9CI);
12494Hoechst;
2,2-Diphenyl-2-(2-piperidinoethyl)acetamide methyl bromide;
2-(Diphenylpiperidinoethyl)acetamide methobromide;
2-(Diphenylpiperidinoethyl)acetamide methyl bromide;
Baralgin-Amid;
Baralgin-Amide;
Bulgar amide;
Fenpipramide methobromide;
Fenpiverinium bromide;
Hoechst 12494;
Resantin;
U 0385;
α,α-Diphenyl-1-piperidinebutyramide methobromide;
α,α-Diphenyl-γ-piperidylbutyramide methobromide
精确分子量/精确质量:
416.14632
极性分子表面积/PSA:
43.09000
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:
204-744-9
InChI:
The Key: PMAHPMMCPXYARU-UHFFFAOYSA-N

物化性质展开↓

熔点:
177.5-178.5?C

安全信息展开↓

海关代码:
2933399090

合成路线查看所有的合成路线

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  • 125-60-0

    苯维溴铵

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TN4694150
CHEMICAL NAME :
Piperidinium, 1-(3-carbamoyl-3,3-diphenylpropyl)-1-methyl-, bromide
CAS REGISTRY NUMBER :
125-60-0
LAST UPDATED :
199409
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C22-H29-N2-O.Br
MOLECULAR WEIGHT :
417.44

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
350 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 224,357,1955
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 224,357,1955
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JACSAT Journal of the American Chemical Society. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1879- Volume(issue)/page/year: 79,4451,1957
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
75 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 224,357,1955
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
13500 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 224,357,1955
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
22500 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 224,357,1955

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:2

4.可旋转化学键数量:6

5.互变异构体数量:2

6.拓扑分子极性表面积43.1

7.重原子数量:26

8.表面电荷:0

9.复杂度:411

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

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