36735-22-5

36735-22-5结构式

常用中文名：夸西泮
常用英文名：Quazepam
CAS号：36735-22-5
分子式：C₁₇H₁₁ClF₄N₂S
分子量：386.794
相关类别：原料药神经系统用药 2镇静与催眠药
发布时间：2018-07-08 18:05:37
更新时间：2024-01-06 09:40:54
【用途一】
具有苯并二氮杂卓类典型的抗焦虑、抗惊厥和肌松作用，且毒性很低。用于各种失眠症。

中文名	夸西泮
英文名	7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione
中文别名	氟硫安定 7-氯-5-(2-氟苯基)-1,3-二氢-1-(2,2,2-三氟乙基)-2H-1,4-苯并二氮杂卓-2-硫酮 7-氯-5-(2-氟苯基)-1-(2,2,2-三氟乙基)-3H-1,4-苯并二氮杂卓-2-硫酮
英文别名	EINECS 253-179-4 2H-1,4-Benzodiazepine-2-thione, 7-chloro-5- (2-fluorophenyl)-1,3-dihydro-1-(2,2,2-trifluoroethyl)- Prosedar Cetrane Quazium Oniria Dormalin DORAL Quazepam Selepam Quazepamum 7-Chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione 2H-1,4-Benzodiazepine-2-thione, 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2,2,2-trifluoroethyl)- Quazapam

密度	1.4±0.1 g/cm3
沸点	429.9±55.0 °C at 760 mmHg
熔点	22°C
分子式	C₁₇H₁₁ClF₄N₂S
分子量	386.794
闪点	213.8±31.5 °C
精确质量	386.026764
PSA	47.69000
LogP	4.06
蒸汽密度	>1 (vs air)
蒸汽压	0.0±1.0 mmHg at 25°C
折射率	1.595
分子结构	1、摩尔折射率：92.19 2、摩尔体积（cm³/mol）：271.1 3、等张比容（90.2K）：673.4 4、表面张力（dyne/cm）：38.0 5、极化率（10-24cm3）：36.54
计算化学	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:6 4.可旋转化学键数量:2 5.互变异构体数量:2 6.拓扑分子极性表面积47.7 7.重原子数量:25 8.表面电荷:0 9.复杂度:539 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
更多	1.性状：从二氯甲烷-己烷结晶。 2.熔点：137.5～139℃。

毒理学数据:

急性毒性LD₅₀小鼠(mg/kg)：＞1370静脉注射，＞5000口服。急性毒性LD₅₀雄、雌小鼠，雄、雌大鼠(mg/kg)：845，921，3072，2749腹腔注射。

CHEMICAL IDENTIFICATION

RTECS NUMBER :: DE9710000

CHEMICAL NAME :: 2H-1,4-Benzodiazepine-2-thione, 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1- (2,2,2-trifluoroethyl)-

CAS REGISTRY NUMBER :: 36735-22-5

BEILSTEIN REFERENCE NO. :: 0901084

LAST UPDATED :: 199612

DATA ITEMS CITED :: 10

MOLECULAR FORMULA :: C17-H11-Cl-F4-N2-S

MOLECULAR WEIGHT :: 386.81

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 :: >5 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 37,906,1987

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2749 mg/kg

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 37,906,1987

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 5 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 32,1456,1982

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 845 mg/kg

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - lacrimation Sense Organs and Special Senses (Eye) - ptosis Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 37,906,1987

TYPE OF TEST :: LD - Lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: >1 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 37,906,1987

TYPE OF TEST :: LD - Lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - cat

DOSE/DURATION :: >1 gm/kg

TOXIC EFFECTS :: Behavioral - ataxia Behavioral - analgesia

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 32,1456,1982 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Primate - monkey

DOSE/DURATION :: 18 gm/kg/52W-I

TOXIC EFFECTS :: Liver - fatty liver degeneration Liver - changes in liver weight Related to Chronic Data - death

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 37,906,1987

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - hamster

DOSE/DURATION :: 14 gm/kg/4W-I

TOXIC EFFECTS :: Liver - changes in liver weight Related to Chronic Data - changes in ovarian weight

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 37,906,1987 ** REPRODUCTIVE DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 90 mg/kg

SEX/DURATION :: female 13-21 day(s) after conception lactating female 21 day(s) post-birth

TOXIC EFFECTS :: Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 37,906,1987

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 520 mg/kg

SEX/DURATION :: female 6-18 day(s) after conception

TOXIC EFFECTS :: Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 37,906,1987

危险品运输编码	3249
包装等级	III
危险类别	6.1(b)

上游产品 0
下游产品 1
49606-44-2

7-氯-1-(2,2,2-三氟乙基)-2,3-二氢-5-(2-氟苯基)-1,4-苯并二氮杂卓(I) 用四氧化钌或三氧化铬氧化，得化合物(Ⅱ)。1.8g(0.005mo1)化合物(1I)溶于20ml无水二氧六环，加入1.1g(0.005mo1)五硫化磷，沸腾回流4h(装置上装有氯化钙干燥管，以防空气中的湿气侵入)。减压浓缩，剩余物溶于二氯甲烷，用装有200g的硅胶柱过滤。滤液浓缩后，用二氯甲烷-己烷重结晶，得1.2g夸西泮，熔点137.5～139℃。

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