4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxypropyl)amino]-, potassium salt(1:1)

物化性质

沸点：

673.9ºC at 760 mmHg

闪点：

361.3ºC

蒸汽压：

4.44E-19mmHg at 25°C

安全信息

沸点：

673.9ºC at 760 mmHg

闪点：

361.3ºC

蒸汽压：

4.44E-19mmHg at 25°C

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

XH9350000

CHEMICAL NAME :

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2- phenoxypropionamido)-, monopotassium salt

CAS REGISTRY NUMBER :

132-93-4

LAST UPDATED :

199707

DATA ITEMS CITED :

6

MOLECULAR FORMULA :

C17-H19-N2-O5-S.K

MOLECULAR WEIGHT :

402.54

WISWESSER LINE NOTATION :

T45 ANV ESTJ CMVY1&OR& F1 F1 GVQ &-KA-

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1750 mg/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: 12,751,1962

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>2 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 85,289,1965

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1896 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

ABANAE Antibiotics Annual. (New York, NY) 1953-60. For publisher information, see AMACCQ. Volume(issue)/page/year: 7,119,1959/1960

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

312 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

ABANAE Antibiotics Annual. (New York, NY) 1953-60. For publisher information, see AMACCQ. Volume(issue)/page/year: 7,119,1959/1960

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

>103 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

ABANAE Antibiotics Annual. (New York, NY) 1953-60. For publisher information, see AMACCQ. Volume(issue)/page/year: 7,119,1959/1960

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

324 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

RPOBAR Research Progress in Organic-Biological and Medicinal Chemistry. (New York, NY) V.1-3, 1964-72. Discontinued. Volume(issue)/page/year: 2,311,1970

毒理学数据：

急性毒性数据：

大鼠腹腔LD50：1750mg/kg

小鼠经口LD50：>2mg/kg

小鼠腹腔LD50：1896mg/kg

小鼠静脉LD50:312mg/kg

狗静脉LD50：>103mg/kg

豚鼠静脉LD50：324mg/kg

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）：

2、 氢键供体数量：1

3、 氢键受体数量：5

4、 可旋转化学键数量：5

5、 互变异构体数量：2

6、 拓扑分子极性表面积（TPSA）：98.8

7、 重原子数量：26

8、 表面电荷：0

9、 复杂度：582

10、同位素原子数量：0

11、确定原子立构中心数量：3

12、不确定原子立构中心数量：1

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：2