6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • 结构与计算化学
  • 上游产品
  • 下游产品

6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓 基本信息

中文名称:
6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓 
中文别名:
艾司唑仑;
6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓;
8-氯-6-苯基-4H-[1,2,4]三氮唑-[4,3α][1,4]苯并二氮杂卓;
6-苯-8-氯-4H-[1,2,4]三氮唑-[4,3α][1,4]苯并二氮杂卓;
艾思唑仑 
英文名称:
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine,8-chloro-6-phenyl-
英文别名:
estazolam;
Julodin;
8-chloro-6-phenyl-9H-s-triazolo<4,3-a><1,4>-benzodiazepine;
ProSom;
Nemurel;
Eurodin;
Eurodine;
Estazolam;
d-40ta;
Cannoc;
Esilgan 
CAS No.:
29975-16-4
分 子 式:

C16H11ClN4

分 子 量:
294.74
精确分子量:
294.06700
PSA:
43.07000
EINECS:
249-982-4
InChI:
InChI=1/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
危险品标志:

风险术语:

R36/37/38   

安全术语:

S36/37/39

分子结构式:
SDS:
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6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓 制备方法及用途

制备方法

1、由对硝基氯苯与氰苄环合,经开环、还原后用氯乙酰氯酰化,与乌洛托品环合,P2S2硫化,用水合肼肼化,再与原甲酸乙酯环合制得该品。

合成制备方法

1、   由对硝基氯苯与氰苄环合,经开环、还原后用氯乙酰氯酰化,与乌洛托品环合,P2S2硫化,用水合肼肼化,再与原甲酸乙酯环合制得该品。

用途简介

1、具有较强的镇静、安眠、抗惊厥、抗焦虑作用,及较弱的中枢性骨骼肌松驰作用。适用于失眠、惊厥、焦虑、紧张、恐惧和癫痫发作等症。小鼠口服LD50为740-830mg/kg,大鼠为2500-3200mg/kg。

用途

1、   具有较强的镇静、安眠、抗惊厥、抗焦虑作用,及较弱的中枢性骨骼肌松驰作用。适用于失眠、惊厥、焦虑、紧张、恐惧和癫痫发作等症。小鼠口服LD50740-830mg/kg,大鼠为2500-3200mg/kg

6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓 物化性质

外观与性状:
细,白色,无气味的粉末
密度:
1.4 g/cm3
熔点:
228.5ºC
沸点:
489.9ºCat 760 mmHg
闪点:
11 °C
折射率:
1.728
蒸汽压:
9.55E-10mmHg at 25°C
存储条件/存储方法:

密封、在2 ºC -8 ºC下保存

稳定性相关:

常温常压下稳定

其它信息:

1.         性状:无臭的白色或微黄色结晶或粉末

2.         密度(g/mL,20):未确定

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):228-229

5.         沸点(ºC,常压):未确定

6.         沸点(ºC,KPa):未确定

7.         折射率:未确定

8.         闪点(ºC):11

9.         比旋光度(º):未确定

10.      自燃点或引燃温度(ºC):未确定

11.      蒸气压(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,25ºC):未确定

13.      燃烧热(KJ/mol):75.6

14.      临界温度(ºC):未确定

15.      临界压力(KPa):未确定

16.      油水(辛醇/水)分配系数的对数值:未确定

17.      爆炸上限(%,V/V):未确定

18.      爆炸下限(%,V/V):未确定

19.     溶解性:易溶于氯仿,稍溶于甲醇,难溶于丙酮、乙醇、乙酸乙酯和苯,几乎不溶于乙醚和水

 

6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓 安全信息

包装等级:
III
风险类别:
6.1(b)
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S36/37/39-S45-S36/37-S16-S7
RTECS号:
XZ5473500
安全标志:
S7:保持容器紧密封闭。
S16:远离火源。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
:
危险标志:
Xi:Irritant;

6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XZ5473500
CHEMICAL NAME :
4H-s-Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-phenyl-
CAS REGISTRY NUMBER :
29975-16-4
LAST UPDATED :
199709
DATA ITEMS CITED :
14
MOLECULAR FORMULA :
C16-H11-Cl-N4
MOLECULAR WEIGHT :
294.76
WISWESSER LINE NOTATION :
T B576 BN DNN HN GHJ IR& LG

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 :
2500 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: 6,103,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
339 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 6,530,1975
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3580 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 6,530,1975
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
868 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 6,530,1975
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CCCCAK Collection of Czechoslovak Chemical Communications. (Academic Press Inc. Ltd., 24-28 Oval Rd., London NW1 7DX, UK) V.1- 1929- Volume(issue)/page/year: 48,2395,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
438 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - ataxia Behavioral - antipsychotic
REFERENCE :
JJPAAZ Japanese Journal of Pharmacology. (Japanese Pharmacological Soc., c/o Dept. of Pharmacology, Faculty of Medicine, Kyoto Univ., Sakyo-ku, Kyoto 606, Japan) V.1- 1951- Volume(issue)/page/year: 21,497,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3170 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 6,530,1975
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
593 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 6,530,1975
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TAKHAA Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. (Takeda Yakuhin Kogyo K.K., 2-17-85 Jusohon-machi, Yodogawa-ku, Osaka 532, Japan) V.29- 1970- Volume(issue)/page/year: 32,152,1973 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
13 gm/kg/30D-I
TOXIC EFFECTS :
Liver - changes in liver weight Kidney, Ureter, Bladder - proteinuria Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
TAKHAA Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. (Takeda Yakuhin Kogyo K.K., 2-17-85 Jusohon-machi, Yodogawa-ku, Osaka 532, Japan) V.29- 1970- Volume(issue)/page/year: 32,158,1973 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
15 gm/kg
SEX/DURATION :
male 30 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - testes, epididymis, sperm duct Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands
REFERENCE :
TAKHAA Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. (Takeda Yakuhin Kogyo K.K., 2-17-85 Jusohon-machi, Yodogawa-ku, Osaka 532, Japan) V.29- 1970- Volume(issue)/page/year: 32,158,1973 *** REVIEWS *** IARC Cancer Review:Animal Lack Carcinogenicity IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 66,105,1996 IARC Cancer Review:Human Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 66,105,1996 IARC Cancer Review:Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 66,105,1996
生态数据:

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6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓 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:0

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积43.1

7.重原子数量:21

8.表面电荷:0

9.复杂度:407

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:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓 上游产品

6-苯基-8-氯-4H-[1,2,4]三氮唑并[4,3-a][1,4]苯并二氮杂卓 下游产品

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