盐酸麦皮凡林

盐酸麦皮凡林 基本信息
CAS号 2753-45-9 分子式 C25H36ClNO5
分子量 466.01000 精确质量  465.22800
PSA  57.23000 LogP  5.40450

基本信息 展开↓

CAS号:
2753-45-9
分子式:
C25H36ClNO5
分子量:
466.01000
中文名称:
盐酸麦皮凡林
英文名称:
Mebeverine Hydrochloride
中文别名:
盐酸麦皮凡林;
盐酸美贝维林;
美贝维林盐酸盐;
4-[乙基-[1-(4-甲氧基苯基)丙-2-基]氨基]丁基 3,4-二甲氧基苯甲酸酯盐酸盐
英文别名:
Mebeverine Hydrochloride;
Mebeverine hydrochloride;
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate,hydrochloride;
MebeverineHydrochloride
精确分子量/精确质量:
465.22800
极性分子表面积/PSA:
57.23000
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:
220-400-0

物化性质展开↓

熔点:
105-107ºC
沸点:
543.8ºC at 760mmHg
闪点:
282.7ºC
蒸汽压:
6.92E-12mmHg at 25°C

安全信息展开↓

危险类别码:
R22
安全说明:
36-26
危险标志:
Xn: Harmful;

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YX5425000
CHEMICAL NAME :
Veratric acid, 4-(ethyl(p-methoxy-alpha-methylphenethyl)amino)butyl ester, hydrochloride
CAS REGISTRY NUMBER :
2753-45-9
LAST UPDATED :
199612
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C25-H35-N-O5.Cl-H
MOLECULAR WEIGHT :
466.07
WISWESSER LINE NOTATION :
1OR BO1 DVO4N2&Y1&1R DO1 &GH

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 :
1540 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
GWXXBX German Offenlegungsschrift Patent Document. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #2821584
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
17700 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
GWXXBX German Offenlegungsschrift Patent Document. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #2821584
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,338,1972

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:6

4.可旋转化学键数量:14

5.互变异构体数量:无

6.拓扑分子极性表面积:57.2

7.重原子数量:32

8.表面电荷:0

9.复杂度:494

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:1

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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