山莨菪碱

密度：

1.27

沸点：

423.1ºC at 760 mmHg

折射率：

1.565

CHEMICAL IDENTIFICATION

RTECS NUMBER :

CY1634520

CHEMICAL NAME :

Benzeneacetic acid, alpha-(hydroxymethyl)-, 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3- yl ester, (1R-(1-alpha,3-beta(S*),5-alpha,6-alpha))-

CAS REGISTRY NUMBER :

55869-99-3

LAST UPDATED :

198910

DATA ITEMS CITED :

3

MOLECULAR FORMULA :

C17-H23-N-O4

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1600 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

CHHTAT Zhonghua Yixue Zazhi. Chinese Medical Journal. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1915- Suspended 1967-72. Volume(issue)/page/year: 53,269,1973

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

350 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

CHHTAT Zhonghua Yixue Zazhi. Chinese Medical Journal. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1915- Suspended 1967-72. Volume(issue)/page/year: 53,269,1973

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

123 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

CHHTAT Zhonghua Yixue Zazhi. Chinese Medical Journal. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1915- Suspended 1967-72. Volume(issue)/page/year: 53,269,1973

毒理学数据：

急性毒性：小鼠经口LD50：1600mg/kg；小鼠腹膜腔LD50：350mg/kg；小鼠静脉注射LD50：123mg/kg；

计算化学数据

1、   疏水参数计算参考值（XlogP）：0.9

2、   氢键供体数量：2

3、   氢键受体数量：5

4、   可旋转化学键数量：5

5、   互变异构体数量：

6、   拓扑分子极性表面积（TPSA）：70

7、   重原子数量：22

8、   表面电荷：0

9、   复杂度：396

10、同位素原子数量：0

11、确定原子立构中心数量：3

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：1