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- 7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮
7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮
- 基本信息
- 制备方法及用途
- 物化性质
- 安全信息
- 毒理性
- 结构与计算化学
- 上游产品
- 下游产品
7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮 基本信息
- 中文名称：
- 7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮
- 中文别名：
- 7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮;
7-氯-5-(2-氯苯基)-1,3-二氢-2H-1,4-苯并二氮杂卓-2-酮;
7-氯-5-(邻-氯苯基)-1,3-二氢-2H-1,4-苯并杂卓-2-酮;
地洛西泮
- 英文名称：
- 2H-1,4-Benzodiazepin-2-one,7-chloro-5-(2-chlorophenyl)-1,3-dihydro-
- 英文别名：
- Delorazepam;
Cl-DMDZ;
Ro 5-3027;
Clordesmetildiazepam;
Chlordemethyldiazepam;
2-chloronordiazepam;
B1,Benzodiazepine;
Chlordesmethyldiazepam
- CAS No.：
- 2894-67-9
- 分 子 式：
-
C15H10Cl2N2O
- 分 子 量：
- 305.16
- 精确分子量：
- 304.01700
- PSA：
- 41.46000
- EINECS：
- 220-771-9
- InChI：
- InChI=1/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
- 危险品标志：
-
- 风险术语：
-
- 安全术语：
-
- 分子结构式：
-
- SDS：
- 查看
7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮 制备方法及用途
制备方法
用于劳拉西泮、三唑仑、氯马唑仑等原料药合成
用途简介
7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮 物化性质
- 外观与性状：
- 灰白色至淡黄色固体
- 密度：
- 1.42 g/cm3
- 熔点：
- 187-189ºC
- 沸点：
- 481.7ºC at 760 mmHg
- 闪点：
- 245.1ºC
- 折射率：
- 1.673
- 蒸汽压：
- 1.94E-09mmHg at 25°C
7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮 安全信息
- WGK_Germany：
- 3
德国有关水污染物质的分类清单
- 危险类别码：
- 22-39/23/24/25-23/24/25-11
- 安全说明：
- 36/37/39-45-36/37-16
- RTECS号：
- DF2367500
- 危险标志：
- Xn: Harmful;F: Flammable;T: Toxic;
7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- DF2367500
- CHEMICAL NAME :
- 2H-1,4-Benzodiazepin-2-one,
1,3-dihydro-7-chloro-5-(2-chlorophenyl)-
- CAS REGISTRY NUMBER :
- 2894-67-9
- BEILSTEIN REFERENCE NO. :
- 0754062
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 8
- MOLECULAR FORMULA :
- C15-H10-Cl2-N2-O
- MOLECULAR WEIGHT :
- 305.17
- WISWESSER LINE NOTATION :
- T67 GMV JN IHJ CG KR BG
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 28 ug/kg
- TOXIC EFFECTS :
- Behavioral - sleep
Behavioral - changes in motor activity (specific assay)
Behavioral - antianxiety
- REFERENCE :
- JCPCBR Journal of Clinical Pharmacology. (Hall Assoc., PO Box 482,
Stamford, CT 06904) V.13- 1973- Volume(issue)/page/year: 16,481,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos
540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year:
15,173,1979
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 46780 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica,
Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year:
125,31,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 55860 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica,
Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year:
125,31,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 940 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans
Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4-
1898- Volume(issue)/page/year: 154,131,1965
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 49390 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica,
Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year:
125,31,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 69890 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica,
Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year:
125,31,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 25050 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica,
Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year:
125,31,1986
7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮 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:1
3.氢键受体数量:2
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:41.5
7.重原子数量:20
8.表面电荷:0
9.复杂度:413
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
7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮 上游产品
7-氯-5-(2-氯苯基)-1,3-二氢-3H-1,4-苯并二氮杂卓-2-酮 下游产品
7-氯-5-(2-氯苯基)-1,3-二氢-1-甲基-2H-1,4-苯并二氮杂卓-2-酮
7-氯-1,3-二氢-3-甲基-5-(o-氯苯基)-2H-1,4-苯并二氮杂卓-2-硫酮
7-氯-5-(2-氯苯基)-1,3-二氢-2-氧代-2H-1,4-苯并二氮杂卓-3-基乙酸酯
氯赛唑仑
8-chloro-6-(2-chlorophenyl)-1-[(4-chlorophenyl)sulfanylmethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
7-氯-5-(2-氯苯基)-1,3-二氢-1-甲基-2H-1,4-苯并二氮杂卓-2-酮
7-氯-1,3-二氢-3-甲基-5-(o-氯苯基)-2H-1,4-苯并二氮杂卓-2-硫酮
7-氯-5-(2-氯苯基)-1,3-二氢-2-氧代-2H-1,4-苯并二氮杂卓-3-基乙酸酯
氯赛唑仑
8-chloro-6-(2-chlorophenyl)-1-[(4-chlorophenyl)sulfanylmethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
