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

物化性质

密度：

0.984 g/mL at 25 °C(lit.)

熔点：

22°C

沸点：

223 °C10 mm Hg(lit.)

闪点：

193 °F

折射率：

n20/D 1.459(lit.)

蒸汽密度：

>1 (vs air)

其它信息：

1.性状：从二氯甲烷-己烷结晶。

2.熔点：137.5～139℃。

安全信息

密度：

0.984 g/mL at 25 °C(lit.)

熔点：

22°C

沸点：

223 °C10 mm Hg(lit.)

闪点：

193 °F

折射率：

n20/D 1.459(lit.)

蒸汽密度：

>1 (vs air)

其它信息：

1.性状：从二氯甲烷-己烷结晶。

2.熔点：137.5～139℃。

毒理性

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

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。

分子结构与计算化学数据

分子结构数据

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: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