硝西泮

外观与性状：

粉红色固体

密度：

1.4 g/cm3

熔点：

226-229ºC

沸点：

497ºC at 760 mmHg

闪点：

254.4ºC

折射率：

1.627

蒸汽压：

6.33E-09mmHg at 25°C

存储条件/存储方法：

密封于干燥阴凉处保存。

稳定性相关：

常温常压下稳定。

其它信息：

一、物性数据：

1.      性状：淡黄色片状结晶

    2.  溶解性：溶于乙醇、丙酮、氯仿、乙酸乙酯、二氯甲烷，不溶于水、乙醚、苯和已烷

    3.  熔点（ºC）：226-229ºC（分解）

包装等级：

III

风险类别：

6.1(b)

WGK_Germany：

3
德国有关水污染物质的分类清单

危险类别码：

R22

安全说明：

S36/37/39

RTECS号：

DF2450000

安全标志：

:

危险标志：

Xn:Harmful

CHEMICAL IDENTIFICATION

RTECS NUMBER :

DF2450000

CHEMICAL NAME :

2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-nitro-5-phenyl-

CAS REGISTRY NUMBER :

146-22-5

BEILSTEIN REFERENCE NO. :

0757185

LAST UPDATED :

199612

DATA ITEMS CITED :

24

MOLECULAR FORMULA :

C15-H11-N3-O3

MOLECULAR WEIGHT :

281.29

WISWESSER LINE NOTATION :

T67 GMV JN IHJ CNW KR

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 :

825 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

733 mg/kg

TOXIC EFFECTS :

Behavioral - anticonvulsant

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

550 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - excitement

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

275 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>400 mg/kg

TOXIC EFFECTS :

Behavioral - excitement

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

130 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

520 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

520 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

4515 mg/kg/30D-I

TOXIC EFFECTS :

Blood - changes in erythrocyte (RBC) count Blood - changes in leukocyte (WBC) count Biochemical - Metabolism (Intermediary) - lipids including transport

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

15750 mg/kg/9W-I

TOXIC EFFECTS :

Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death Related to Chronic Data - changes in testicular weight

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

100 mg/kg

SEX/DURATION :

female 8 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

200 mg/kg

SEX/DURATION :

female 10 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

300 mg/kg

SEX/DURATION :

female 12 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - musculoskeletal system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

300 mg/kg

SEX/DURATION :

female 12 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - musculoskeletal system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

156 mg/kg

SEX/DURATION :

female 26 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Maternal Effects - parturition

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

414 mg/kg

SEX/DURATION :

male 5 day(s) pre-mating female 3 week(s) pre-mating - 3 week(s) post-birth

TOXIC EFFECTS :

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)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1 gm/kg

SEX/DURATION :

male 5 day(s) pre-mating female 15 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Fertility - mating performance (e.g. # sperm positive females per # females mated; # copulations per # estrus cycles)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

126 mg/kg

SEX/DURATION :

female 1-21 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - behavioral

TYPE OF TEST :

Specific locus test

TYPE OF TEST :

Sex chromosome loss and nondisjunction

TYPE OF TEST :

Cytogenetic analysis

MUTATION DATA

TEST SYSTEM :

Rodent - mouse

DOSE/DURATION :

300 mg/kg/15D (Continuous)

REFERENCE :

CYTBAI Cytobios. (Faculty Press, 88 Regent St., Cambridge, UK) V.1- 1969- Volume(issue)/page/year: 36,45,1983

毒理学数据：

二、毒理学数据：

1、急性毒性：大鼠经口LD50：825 mg/kg；

大鼠腹腔LD50：733 mg/kg；

小鼠经口LD50：550 gm/kg；

小鼠腹腔LD50： 275 mg/kg；

小鼠皮下LD50：>400 mg/kg；

小鼠静脉LD50：130 mg/kg；

兔子经口LD50：520 mg/kg。

生态数据：

三、生态学数据：

其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

分子结构数据

 

五、分子性质数据：

1、  摩尔折射率：76.64

2、  摩尔体积（m³/mol）：200.6

3、  等张比容（90.2K）：559.7

4、  表面张力（dyne/cm）：60.6

5、  极化率（10^-24cm³）：30.38

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:1

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:10

6.拓扑分子极性表面积87.3

7.重原子数量:21

8.表面电荷:0

9.复杂度:452

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

• 
  硝西泮核磁图(¹HNMR)
• 
  硝西泮核磁图(¹³CNMR)
• 
  硝西泮质谱(MS)
• 
  硝西泮红外图谱(IR2)
• 
  硝西泮红外图谱(IR1)