4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine,8-chloro-6-phenyl-

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

安全信息

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

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：

若无政府许可，勿将材料排入周围环境。

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