甲硫二苯马尼

甲硫二苯马尼 基本信息
CAS号 62-97-5 分子式 C21H27NO4S
分子量 389.50800 精确质量  389.16600
PSA  74.81000 LogP  4.49130

基本信息 展开↓

CAS号:
62-97-5
3D弹球模型:
立即前往扯扯看
分子式:
C21H27NO4S
分子量:
389.50800
中文名称:
甲硫二苯马尼
英文名称:
diphemanil methylsulfate
中文别名:
甲硫二苯马尼;
N,N-二甲基-4-哌啶亚基-1,1-二苯甲烷甲基硫酸盐;
吡拉西坦
英文别名:
diphemanil methylsulfate;
Talpran;
Diphenmethanil;
Nivelona;
Demotil;
DIPHEMANIL METHYLSULFATE;
Diphemanil Methylsulfate;
Variton;
Diphemanil metilsulfate;
Diphenmanil (methylsulfate);
Diphemanil;
4-benzhydrylidene-1,1-dimethyl-piperidinium,methyl sulfate;
4-Benzhydryliden-1,1-dimethyl-piperidinium,Methylsulfat;
4-benzhydrylidene-1,1-dimethylpiperidin-1-ium,methyl sulfate;
Prantal;
Nivelon
精确分子量/精确质量:
389.16600
极性分子表面积/PSA:
74.81000
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:
200-552-4
InChI:
InChI=1/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;

生产制备方法及用途展开↓

制备方法


植物神经系统药。

用途简介


物化性质展开↓

熔点:
194-195ºC

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TN5075000
CHEMICAL NAME :
Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate
CAS REGISTRY NUMBER :
62-97-5
LAST UPDATED :
199203
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C20-H24-N.C-H3-O4-S
MOLECULAR WEIGHT :
389.55
WISWESSER LINE NOTATION :
T6K DYTJ A1 A1 DUYR&R &WSO&O1

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 :
1107 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 78,576,1951
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
5 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Autonomic Nervous System - smooth muscle relaxant (mechanism undefined, spasmolytic)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 23,461,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
317 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 78,576,1951
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
47 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 78,576,1951
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4012 ug/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: 103,100,1955
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
42 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - other changes
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 78,576,1951
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
404 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 78,576,1951

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:0

3.氢键受体数量:4

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积:74.8

7.重原子数量:27

8.表面电荷:0

9.复杂度:426

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

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便