氯氮卓

氯氮卓 基本信息
CAS号 58-25-3 分子式 C16H14ClN3O
分子量 299.75500 精确质量 　299.08300
PSA 　53.14000 LogP 　2.73600
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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 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
58-25-3
3D弹球模型：
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分子式：
C16H14ClN3O
分子量：
299.75500
中文名称：
氯氮卓
英文名称：
chlordiazepoxide
中文别名：
氯氮卓;
7-氯-2-甲氨基-5-苯基-3H-1,4-苯并二氮杂卓-4-氧化物;
-4-氧化物;
氯氮
英文别名：
chlordiazepoxide;
Solium;
zetran;
Librax;
Multum;
7-chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine 4-oxide;
Chlordiazepoxide;
zeisin;
Contol;
Napton;
Eden;
ocm;
Control
精确分子量/精确质量：
299.08300
极性分子表面积/PSA：
53.14000
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。
EINECS：
200-371-0
InChI：
InChI=1/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/p+1

生产制备方法及用途展开↓

制备方法

将2-氨基-5-氯-二苯甲酮与盐酸羟胺在乙醇中回流反应10小时,得到2-氨基-5-氯-二苯酮肟,再经环合、扩环而得。粗品用乙醇重结晶,活性炭脱色,即得成品。

合成制备方法

将2-氨基-5-氯-二苯甲酮与盐酸羟胺在乙醇中回流反应10小时，得到2-氨基-5-氯-二苯酮肟，再经环合、扩环而得。粗品用乙醇重结晶，活性炭脱色，即得成品。

用途简介

本品为弱安定药,具有镇静、抗焦虑、抗惊厥及肌肉松驰作用。主要用于治疗焦虑症,强迫性神经官能症、神经衰弱失眠及高血压等。与其他抗癫痫药合用可抑制癫痫大发作或小发作。长期大量服用可成瘾。

用途

本品为弱安定药，具有镇静、抗焦虑、抗惊厥及肌肉松驰作用。主要用于治疗焦虑症，强迫性神经官能症、神经衰弱失眠及高血压等。与其他抗癫痫药合用可抑制癫痫大发作或小发作。长期大量服用可成瘾。

物化性质展开↓

外观与性状：
淡黄色结晶粉末
密度：
1.29g/cm3
熔点：
236-236.5ºC
沸点：
451ºC at 760mmHg
闪点：
226.6ºC
存储条件/存储方法：

本品应密封于阴凉干燥处避光保存。

其它信息：

1.       性状：淡黄色结晶性粉末。有微臭，味极苦。

2.       密度（g/mL,25/4℃）： 未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：236- 236.5

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：未确定

9.       比旋光度（º）：[α]D24 +109°（C=4，乙醇中）

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

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：溶于乙醚、氯仿或二氯甲烷，微溶于水。

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DE9275000
CHEMICAL NAME :
3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide
CAS REGISTRY NUMBER :
58-25-3
LAST UPDATED :
199712
DATA ITEMS CITED :
48
MOLECULAR FORMULA :
C16-H14-Cl-N3-O
MOLECULAR WEIGHT :
299.78
WISWESSER LINE NOTATION :
T67 GN JN IHJ CG HM1 JO KR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
4 mg/kg
TOXIC EFFECTS :
Behavioral - euphoria Behavioral - somnolence (general depressed activity) Behavioral - antianxiety
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
857 ug/kg
TOXIC EFFECTS :
Behavioral - sleep
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
2 mg/kg/2D
TOXIC EFFECTS :
Behavioral - sleep Behavioral - ataxia
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
104 mg/kg/4D-C
TOXIC EFFECTS :
Behavioral - coma Vascular - BP elevation not characterized in autonomic section Lungs, Thorax, or Respiration - respiratory depression
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
392 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 :
143 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 - rat
DOSE/DURATION :
>800 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 - rat
DOSE/DURATION :
165 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 :
200 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 :
80 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 :
392 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
95 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory depression
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
366 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 :
Parenteral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
700 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 :
590 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory depression
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2650 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 :
7 gm/kg/5W-C
TOXIC EFFECTS :
Liver - other changes Kidney, Ureter, Bladder - other changes Blood - other changes
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9100 mg/kg/26W-C
TOXIC EFFECTS :
Liver - other changes Kidney, Ureter, Bladder - other changes Blood - other changes
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
14112 mg/kg/56W-C
TOXIC EFFECTS :
Gastrointestinal - changes in pancreatic weight Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
286 ug/kg
SEX/DURATION :
male 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - impotence
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
3520 ug/kg
SEX/DURATION :
lactating female 16 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
525 mg/kg
SEX/DURATION :
female 1-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
525 mg/kg
SEX/DURATION :
female 1-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - live birth index (measured after birth)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
120 mg/kg
SEX/DURATION :
female 5-16 day(s) after conception
TOXIC EFFECTS :
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 :
4400 ug/kg
SEX/DURATION :
lactating female 20 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
21 mg/kg
SEX/DURATION :
female 1-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
21 mg/kg
SEX/DURATION :
lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
20 mg/kg
SEX/DURATION :
female 13-20 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
936 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 :
2484 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 :
6 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 :
756 mg/kg
SEX/DURATION :
female 1-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
150 mg/kg
SEX/DURATION :
female 9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
280 mg/kg
SEX/DURATION :
female 8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - Central Nervous System
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
2410 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 :
Intraperitoneal
DOSE :
3100 mg/kg
SEX/DURATION :
female 8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Dominant lethal test

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 *** REVIEWS *** TOXICOLOGY REVIEW DNSYAG Diseases of the Nervous System. (Memphis, TN) V.1-38, 1940-77. For publisher information, see JCLPDE. Volume(issue)/page/year: 36,23,1975 TOXICOLOGY REVIEW CLANA4 Clinical Anesthesia. (Philadelphia, PA 19103) V.1-11, 1963-76. Volume(issue)/page/year: 10(Pt 1),207,1973 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 TOXICOLOGY REVIEW CLCHAU Clinical Chemistry (Winston-Salem, NC). (American Assoc. for Clinical Chemistry, 1725 K St., NW, Washington, DC 20006) V.1- 1955- Volume(issue)/page/year: 19,361,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3598 No. of Facilities: 22 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 480 (estimated) No. of Female Employees: 358 (estimated)

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：83.96

2、   摩尔体积（m3/mol）：230.5

3、   等张比容（90.2K）：608.3

4、   表面张力（dyne/cm）：48.4

5、   极化率（10-24cm3）：33.28

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: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48.2

7.重原子数量:21

8.表面电荷:0

9.复杂度:580

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

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