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溴替唑仑

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

溴替唑仑基本信息

中文名称：: 溴替唑仑

中文别名：: 溴替唑仑;
2-溴-4-(2-氯苯基)-9-甲基-6H-噻嗯并[3,2-F][1,2,4]三唑并[4,3-Α][1,4]苯并二氮杂卓

英文名称：: BROTIZOLAM

英文别名：: brotizolam;
Lendormin(R);
WE-941;
Lendormin;
[3H]-Brotizolam;
2-bromo-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine;
Brotizolamum [INN-Latin];
Lendorm;
2-Brom-4-(2-chlorphenyl)-9-methyl-6H-thieno<3,2-f><1,2,4>triazolo<4,3-a><1,4>diazepin

CAS No.：: 57801-81-7

分子式：: C15H10BrClN4S

分子量：: 393.69

精确分子量：: 391.95000

PSA：: 71.31000

EINECS：: 260-964-5

InChI：: The Key: UMSGKTJDUHERQW-UHFFFAOYSA-N

分子结构式：

SDS：: 查看

溴替唑仑制备方法及用途

制备方法

11.5g的7-溴-5-(2-氯苯基)-3H-噻嗯并苯并二氮杂卓-2-酮(I)、100ml无水吡啶和6.5g五硫化磷,在55～60℃下搅拌4h。冷却后,将其倾入100ml的饱和冰盐水中。过滤收集析出的沉淀,水洗。然后溶入100ml二氯甲烷,干燥,浓缩。剩余物加入小量三氯甲烷,过滤得6g棕色的化合物(Ⅱ)的结晶,熔点214℃(分解)。 6.0g化合物(Ⅲ)悬浮于100ml四氢呋喃,加入1.2g水合肼,在室温下搅拌20min。浓缩至10ml后,加人20ml乙醚。过滤收集结晶,得5.2g的化合物(Ⅲ),熔点约300℃(分解)。 5.2g化合物(Ⅲ)悬浮于50ml原乙酸三乙酯,在80℃下加热30min后得一澄清溶液,然后会析出无色结晶。放置冷却,过滤收集析出的结晶,用乙醚洗,得5g溴替唑仑,熔点211～213℃。

合成制备方法

11.5g的7-溴-5-(2-氯苯基)-3H-噻嗯并[2，3-e][1，4]苯并二氮杂卓-2-酮(I)、100ml无水吡啶和6.5g五硫化磷，在55～60℃下搅拌4h。冷却后，将其倾入100ml的饱和冰盐水中。过滤收集析出的沉淀，水洗。然后溶入100ml二氯甲烷，干燥，浓缩。剩余物加入小量三氯甲烷，过滤得6g棕色的化合物(Ⅱ)的结晶，熔点214℃(分解)。
6.0g化合物(Ⅲ)悬浮于100ml四氢呋喃，加入1.2g水合肼，在室温下搅拌20min。浓缩至10ml后，加人20ml乙醚。过滤收集结晶，得5.2g的化合物(Ⅲ)，熔点约300℃(分解)。
5.2g化合物(Ⅲ)悬浮于50ml原乙酸三乙酯，在80℃下加热30min后得一澄清溶液，然后会析出无色结晶。放置冷却，过滤收集析出的结晶，用乙醚洗，得5g溴替唑仑，熔点211～213℃。

用途简介

有苯并二氮杂卓类的抗激动、抗惊厥肌肉松弛以及催眠等作用。用于入睡障碍和通眠障碍(午夜醒后不易再入睡)者。

用途

有苯并二氮杂卓类的抗激动、抗惊厥肌肉松弛以及催眠等作用。用于入睡障碍和通眠障碍(午夜醒后不易再入睡)者。

溴替唑仑物化性质

密度：: 1.78g/cm3
熔点：: 204-206ºC
沸点：: 561.3ºC at 760mmHg
闪点：: 293.3ºC
折射率：: 1.801
存储条件/存储方法：: 密闭，避光，通风干燥处
稳定性相关：: 从乙醇得无色结晶，熔点212～214℃。急性毒性LD₅₀小鼠，大鼠(mg/kg)：＞10000，＞10000口服；920，1000腹腔注射。
其它信息：: 1.       性状：无色结晶
2.       密度（g/mL,25/4℃）：未确定
3.       相对蒸汽密度（g/mL,空气=1）：未确定
4.       熔点（ºC）：212~214
5.       沸点（ºC,常压）：未确定
6.       沸点（ºC,5.2kPa）：未确定
7.       折射率：未确定
8.       闪点（ºC）：未确定
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（kPa,25ºC）：未确定
12.    饱和蒸气压（kPa,60ºC）：未确定
13.    燃烧热（KJ/mol）：未确定
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：未确定

溴替唑仑毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XJ9095080

CHEMICAL NAME :: 6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-bromo-4-(2-chlorophenyl)-9-methyl-

CAS REGISTRY NUMBER :: 57801-81-7

LAST UPDATED :: 199612

DATA ITEMS CITED :: 20

MOLECULAR FORMULA :: C15-H10-Br-Cl-N4-S

MOLECULAR WEIGHT :: 393.71

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 3456 mg/kg

TOXIC EFFECTS :: Behavioral - tremor Lungs, Thorax, or Respiration - dyspnea Nutritional and Gross Metabolic - body temperature decrease

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,540,1986

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

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >1 gm/kg

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Behavioral - ataxia

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,592,1986

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

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >20 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: -,1028,1990

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: >10 gm/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - ataxia

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,592,1986

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

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 920 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - ataxia

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,592,1986

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

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: >20 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: -,1028,1990

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: >2 gm/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - excitement Behavioral - ataxia

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,592,1986

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Primate - monkey

DOSE/DURATION :: >2500 ug/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - ataxia

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,540,1986

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - cat

DOSE/DURATION :: >100 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - food intake (animal) Behavioral - ataxia

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,540,1986

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: >2 gm/kg

TOXIC EFFECTS :: Autonomic Nervous System - smooth muscle relaxant (mechanism undefined, spasmolytic) Behavioral - somnolence (general depressed activity) Behavioral - ataxia

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,592,1986

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - pig

DOSE/DURATION :: >10 mg/kg

TOXIC EFFECTS :: Autonomic Nervous System - smooth muscle relaxant (mechanism undefined, spasmolytic) Behavioral - somnolence (general depressed activity) Behavioral - ataxia

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,540,1986 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 11200 mg/kg/4W-I

TOXIC EFFECTS :: Liver - changes in liver weight Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - hepatic microsomal mixed oxidase (dealkylation, hydroxylation, etc.) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other oxidoreductases

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 40,239,1990

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 35 gm/kg/35D-C

TOXIC EFFECTS :: Liver - changes in liver weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Blood - changes in erythrocyte (RBC) count

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: 16,281,1985

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 36400 mg/kg/13W-C

TOXIC EFFECTS :: Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,592,1986

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 218 gm/kg/78W-C

TOXIC EFFECTS :: Nutritional and Gross Metabolic - weight loss or decreased weight gain Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases Related to Chronic Data - changes in testicular 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: 36,592,1986 ** TUMORIGENIC DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 146 gm/kg/2Y-C

TOXIC EFFECTS :: Tumorigenic - equivocal tumorigenic agent by RTECS criteria Reproductive - Tumorigenic effects - uterine tumors

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 36,592,1986 ** REPRODUCTIVE DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 675 mg/kg

SEX/DURATION :: female 17-22 day(s) after conception lactating female 21 day(s) post-birth

TOXIC EFFECTS :: Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

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: 16,818,1985

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 2750 mg/kg

SEX/DURATION :: female 7-17 day(s) after conception

TOXIC EFFECTS :: Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)

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: 16,818,1985

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 2750 mg/kg

SEX/DURATION :: multigenerations

TOXIC EFFECTS :: Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Fertility - other measures of fertility

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: 16,818,1985

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 280 mg/kg

SEX/DURATION :: female 16-22 day(s) after conception lactating female 21 day(s) post-birth

TOXIC EFFECTS :: Reproductive - Effects on Newborn - stillbirth 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: 36,592,1986

毒理学数据：: 急性毒性LD50小鼠，大鼠(mg/kg):>10000,>10000口服;920,1000腹腔注射。

生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

溴替唑仑分子结构与计算化学数据

分子结构数据

1、摩尔折射率：94.37

2、摩尔体积（cm³/mol）：220.4

3、等张比容（90.2K）：622.1

4、表面张力（dyne/cm）：63.3

5、极化率（10^-24cm³）：37.41

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:4

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71.3

7.重原子数量:22

8.表面电荷:0

9.复杂度:465

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

溴替唑仑上游产品

4-[5-溴-3-[溴(2-氯苯基)甲基]-2-噻吩基]-3-(氯甲基)-5-甲基-4H-1,2,4-三唑

溴替唑仑下游产品

3-[4-(2-氯苯基)-9-甲基-6H-噻吩并[3,2-f][1,2,4]三唑并[4,3-a][1,4]二氮杂卓-2-基]-2-丙炔-1-醇

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