idrocilamide

物化性质

密度：

1.146 g/cm3

沸点：

439.4ºC at 760 mmHg

安全信息

密度：

1.146 g/cm3

沸点：

439.4ºC at 760 mmHg

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

GD7360000

CHEMICAL NAME :

Cinnamamide, N-(2-hydroxyethyl)-

CAS REGISTRY NUMBER :

6961-46-2

LAST UPDATED :

199201

DATA ITEMS CITED :

4

MOLECULAR FORMULA :

C11-H13-N-O2

MOLECULAR WEIGHT :

191.25

WISWESSER LINE NOTATION :

Q2MV1U1R

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 :

>3 gm/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness Behavioral - irritability

REFERENCE :

EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 9,205,1974

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>400 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 28,28,1985

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2950 mg/kg

TOXIC EFFECTS :

Behavioral - changes in motor activity (specific assay) Behavioral - muscle weakness Behavioral - irritability

REFERENCE :

EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 9,205,1974

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>150 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness Behavioral - irritability

REFERENCE :

EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 9,205,1974

分子结构与计算化学数据

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:2

4.可旋转化学键数量:4

5.互变异构体数量:2

6.拓扑分子极性表面积:49.3

7.重原子数量:14

8.表面电荷:0

9.复杂度:196

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:1

14.不确定化学键立构中心数量:0

15.共价键单元数量:1