- 中文别名：羟乙桂胺
- 中文释义：羟乙桂胺
- 英文别名：(E)-N-(2-hydroxyethyl)-3-phenylprop-2-enamide;
Brolitene;
N-(2-Hydroxyethyl)cinnamamide;
LCB 29;
Idrocilamidum [INN-Latin];
Idrocilamide;
Idrocilamida [INN-Spanish];
N-(Hydroxy-2 ethyl)cinnamamide;
CINNAMAMIDE,N-(2-HYDROXYETHYL);
Srilane;
N-(Hydroxy-2-aethyl)-cinnamid;
N-(2-Hydroxyethyl)cinnamide - cas No.：6961-46-2
- 分子式：
C11H13NO2
- 分子量：191.229
- 精确分子量：191.09500
- PSA：49.33000
- InChI：The Key: OSCTXCOERRNGLW-UHFFFAOYSA-N
- 分子结构式：
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