奥沙西泮

奥沙西泮 基本信息
CAS号 604-75-1 分子式 C15H11ClN2O2
分子量 286.71300 精确质量 　286.05100
PSA 　61.69000 LogP 　2.02150

等价的CAS号：

604-75-1,35295-88-6,40762-00-3,52432-54-9
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
604-75-1
3D弹球模型：
立即前往扯扯看
分子式：
C15H11ClN2O2
分子量：
286.71300
中文名称：
奥沙西泮
英文名称：
oxazepam
中文别名：
奥沙西泮;
舒宁;
7-氯-2,3-二氢-3-羟基-5-苯基-1H-1,4-苯并二氮杂卓-2-酮;
7-氯-2,3-二氢-3-羟基-5-苯基-1,4(2H)-苯并二氮杂卓-2-酮
英文别名：
oxazepam;
Anxiolit;
3-hydroxy-5-phenyl-7-chloro-2,3-dihydro-1H-1,4-benzodiazepin-2-one;
3-hydroxy-1,3-dihydro-7-chloro-5-phenyl-2H-1,4-benzodiazepin-2-one;
Adumbran;
7-chloro-1,3-dihydro-3-hydroxy-5-phenyl-2H-1,4-benzodiazepin-2-one;
Murelax;
Serenid;
Serenal;
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;
Limbial;
Serax;
Praxiten;
Tazepam
精确分子量/精确质量：
286.05100
极性分子表面积/PSA：
61.69000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00057903
EINECS：
210-076-9
PubChem：
24898014
InChI：
InChI=1/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/t15-/m1/s1

生产制备方法及用途展开↓

制备方法

二、用途 具有镇静、催眠、抗焦虑、抗癫痫及肌肉松驰作用。

用途简介

用途

二、用途

具有镇静、催眠、抗焦虑、抗癫痫及肌肉松驰作用。

物化性质展开↓

密度：
1.42g/cm3
熔点：
205-206ºC
沸点：
506.5ºC at 760 mmHg
闪点：
11 °C
折射率：
1.681
存储条件/存储方法：
库房低温,通风,干燥
稳定性相关：

性质与稳定性：

常温常压下，或不分解产物。

安全信息展开↓

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：
40-39/23/24/25-23/24/25-11
安全说明：
S7-S16-S36/37-S45
RTECS号：
DF1400000
危险标志：
Xn,T,F

合成路线查看所有的合成路线

  • 1824-74-4

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    奥沙西泮

  • 17977-76-3

    2-氯-n-(4-氯-2-((羟基亚氨基)(苯基)甲基)苯基)乙酰胺

  • →

    ~60%

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    奥沙西泮

  • 4700-56-5

    4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid

  • →

    ~37%

  • 604-75-1

    奥沙西泮

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DF1400000
CHEMICAL NAME :
2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-hydroxy-5-phenyl-
CAS REGISTRY NUMBER :
604-75-1
LAST UPDATED :
199712
DATA ITEMS CITED :
35
MOLECULAR FORMULA :
C15-H11-Cl-N2-O2
MOLECULAR WEIGHT :
286.73
WISWESSER LINE NOTATION :
T67 GMV JN IHJ CG IQ KR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
8 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - changes in REM sleep (human) Behavioral - ataxia
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>8 gm/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 :
1535 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 - mouse
DOSE/DURATION :
3700 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 - mouse
DOSE/DURATION :
767 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>400 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 :
>2 gm/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 :
5250 mg/kg/6W-C
TOXIC EFFECTS :
Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight Endocrine - changes in adrenal weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
28224 mg/kg/56W-C
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in bladder weight Related to Chronic Data - changes in prostate weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9411 mg/kg/30D-I
TOXIC EFFECTS :
Blood - changes in erythrocyte (RBC) count Blood - changes in leukocyte (WBC) count
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
7350 mg/kg/14W-C
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Liver - other changes Liver - changes in liver weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
10920 mg/kg/52W-C
TOXIC EFFECTS :
Endocrine - changes in spleen weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
26880 mg/kg/4W-C
TOXIC EFFECTS :
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Gastrointestinal - changes in pancreatic weight Liver - changes in liver weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
219 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors Endocrine - thyroid tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
219 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
120 gm/kg/57W-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
65 gm/kg/52-C
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
239 gm/kg/57W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
219 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Endocrine - thyroid tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
150 mg/kg
SEX/DURATION :
female 12-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
400 mg/kg
SEX/DURATION :
female 14 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 :
1560 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 :
4140 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 :
2 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)

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
5200 pmol/plate
REFERENCE :
CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 38,4478,1978 *** REVIEWS *** IARC Cancer Review:Animal Limited 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: 13,57,1977 IARC Cancer Review:Animal Sufficient 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: 66,115,1996 IARC Cancer Review:Human No Adequate Data 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: 13,57,1977 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: 66,115,1996 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 IARC Cancer Review:Group 2B 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: 66,115,1996 TOXICOLOGY REVIEW INTEAG Internist. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1960- Volume(issue)/page/year: 15,7,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3707 No. of Facilities: 37 (estimated) No. of Industries: 2 No. of Occupations: 3 No. of Employees: 2657 (estimated) No. of Female Employees: 1586 (estimated)
生态数据：

三、生态学数据：

1、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。

分子结构与计算化学数据展开↓

分子结构数据

五、分子性质数据：

1、   摩尔折射率：76.43

2、   摩尔体积（m3/mol）：201.8

3、   等张比容（90.2K）：548.8

4、   表面张力（dyne/cm）：54.6

5、 极化率（10-24cm3）：30.30

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:2

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:27

6.拓扑分子极性表面积61.7

7.重原子数量:20

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: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:1

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