山莨菪碱

山莨菪碱 基本信息
CAS号 55869-99-3 分子式 C17H23NO4
分子量 305.36900 精确质量  305.16300
PSA  70.00000 LogP  0.83960

等价的CAS号:

17659-49-3,32671-33-3,76831-52-2,85760-60-7,126371-43-5,134355-54-7,138876-55-8,55869-99-3

基本信息 展开↓

CAS号:
55869-99-3
3D弹球模型:
立即前往扯扯看
分子式:
C17H23NO4
分子量:
305.36900
中文名称:
山莨菪碱
英文名称:
(-)-Anisodamine
中文别名:
山莨菪碱;
7-羟基莨菪碱
英文别名:
(-)-Anisodamine;
ANISODAMINE;
(1r-(1-alpha,3-beta(s*),5-alpha,6-alpha))-.1)oct-3-yleste;
6-beta-hydroxyhyoscyamine;
6-hydroxy-hyoscyamin;
6-hydroxyhyoscyamine;
alpha-(hydroxymethyl)-benzeneaceticaci6-hydroxy-8-methyl-8-azabicyclo(3.2;
(αS)-α-(Hydroxymethyl)benzeneacetic acid (1R,5R)-6β-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3α-yl ester;
(αS)-α-(Hydroxymethyl)benzeneacetic acid (1R,5R)-6β-hydroxy-8-methyl-8-azabicyclo[3.2.1]octa-3α-yl ester
精确分子量/精确质量:
305.16300
极性分子表面积/PSA:
70.00000
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。
InChI:
The Key: WTQYWNWRJNXDEG-RBZJEDDUSA-N

物化性质展开↓

密度:
1.27
沸点:
423.1ºC at 760 mmHg
折射率:
1.565

毒理性展开↓

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LD501600mg/kg;小鼠腹膜腔LD50350mg/kg;小鼠静脉注射LD50123mg/kg

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):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

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