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- 3-[氰基(2,4-二氯苯基)亚甲基]碳杂氮杂脒
3-[氰基(2,4-二氯苯基)亚甲基]碳杂氮杂脒 基本信息
- 中文名称：
- 3-[氰基(2,4-二氯苯基)亚甲基]碳杂氮杂脒
- 中文别名：
- 3-[氰基(2,4-二氯苯基)亚甲基]碳杂氮杂脒;
1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol,hydrate,hydrochloride
- 英文名称：
- Benzenemethanol,2-chloro-a-[[(1-methylethyl)amino]methyl]-,hydrochloride, hydrate (1:1:1)
- 英文别名：
- 1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol,hydrate,hydrochloride;
UNII-T6CRE6WE0W;
Cosmoline;
Asthone;
Clorprenaline HCl
- CAS No.：
- 5588-22-7
- 分 子 式：
- C11H16ClNO.ClH.H2O
- 分 子 量：
- 0
- 精确分子量：
- 267.07900
- PSA：
- 41.49000
- InChI：
- The Key: DBPRUZCKPFOVDV-UHFFFAOYSA-N
- 分子结构式：
-
- SDS：
- 查看
3-[氰基(2,4-二氯苯基)亚甲基]碳杂氮杂脒 物化性质
- 沸点：
- 329.7ºC at 760mmHg
- 闪点：
- 153.2ºC
3-[氰基(2,4-二氯苯基)亚甲基]碳杂氮杂脒 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- DN9500000
- CHEMICAL NAME :
- Benzyl alcohol,
o-chloro-alpha-((isopropylamino)methyl)-,
hydrochloride, monohydrate
- CAS REGISTRY NUMBER :
- 5588-22-7
- LAST UPDATED :
- 199610
- DATA ITEMS CITED :
- 8
- MOLECULAR FORMULA :
- C11-H16-Cl-N-O.Cl-H.H2-O
- MOLECULAR WEIGHT :
- 268.21
- WISWESSER LINE NOTATION :
- GR DYQ1MY1&1 &GH &QH
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 :
- 450 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,252,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >2 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: -,373,1990
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 68 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,252,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 298 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific
Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see
JPMSAE. Volume(issue)/page/year: 45,785,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 245 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,252,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 54 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,252,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- >400 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,252,1982
** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 4770 mg/kg/30D-C
- TOXIC EFFECTS :
- Nutritional and Gross Metabolic - weight loss or decreased weight gain
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific
Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see
JPMSAE. Volume(issue)/page/year: 45,785,1956
3-[氰基(2,4-二氯苯基)亚甲基]碳杂氮杂脒 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）:无
2.氢键供体数量:4
3.氢键受体数量:3
4.可旋转化学键数量:4
5.互变异构体数量:无
6.拓扑分子极性表面积:33.3
7.重原子数量:16
8.表面电荷:0
9.复杂度:163
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:3
