地莫西泮

地莫西泮 基本信息
CAS号 963-39-3 分子式 C15H11ClN2O2
分子量 286.71300 精确质量  286.05100
PSA  57.85000 LogP  2.73660

基本信息 展开↓

CAS号:
963-39-3
分子式:
C15H11ClN2O2
分子量:
286.71300
中文名称:
地莫西泮
英文名称:
7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-one
中文别名:
地莫西泮;
7-氯-1,3-二氢-5-苯基-2H-1,4-苯并二氮杂-2-酮 4-氧化物;
7-氯-5-苯基-1,3-二氢-2H-1,4-苯并二氮杂卓-2-酮-4-氧化物
英文别名:
7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-one;
7-chloro-5-phenyl-1, 3-dihydro-2H-1, 4-benzodiazpine-2-one-4-oxide;
Demoxepam;
CHLORDIAZEPOXIDE RELATED COMPOUND A;
7-Chloro-5-phenyl-1,5-dihydro-2H-1,4-benzodiazepin-2-one 4-oxide;
7-CHLORO-1,3-DIHYDRO-5-PHENYL-2H-1,4-BENZODIAZEPIN-2-ONE-4-OXIDE;
Ro 5-2092;
Ro 5-2092 lactam;
Chlordiazepoxide Related Compound A (25 mg) (7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-Oxide);
7-CHLORO-1,3-DIHYDRO-5-PHENYL-2H-1,4-BENZODIAZEPIN-2-ONE 4-OXIDE;
7-CHLORO-1,3-DIHYDRO-5-PHENYL-1,4-BENZODIAZEPIN-2-ONE-4-OXID;
nordiazepam 4-oxide;
7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepine-2-one-4-oxide;
7-chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one-4-oxide;
Chlordiazepoxide lactam;
5-phenyl-7-chloro-2,3-dihydro-1H-1,4-benzodiazepin-2-one 4-N-oxide
精确分子量/精确质量:
286.05100
极性分子表面积/PSA:
57.85000
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:
213-515-2
InChI:
InChI=1/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)

生产制备方法及用途展开↓

制备方法


安宁、舒宁(去甲羟安定)的中间体。

用途简介


物化性质展开↓

密度:
1.37g/cm3
沸点:
447.4ºC at 760mmHg
闪点:
224.4ºC
折射率:
1.682

安全信息展开↓

海关代码:
2933990090

合成路线查看所有的合成路线

  • 439-14-5

    地西泮

  • 1088-11-5

    去甲西泮

  • +

  • 604-75-1

    奥沙西泮

  • +

  • 963-39-3

    地莫西泮

  • +

  • 2888-64-4

    7-chloro-1-methyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one

  • +

  • 846-50-4

    替马西泮

  • +

  • 20927-53-1

    Diazepam Impurity E

  • 438-41-5

    盐酸氯氮卓

  • 963-39-3

    地莫西泮

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DF1925000
CHEMICAL NAME :
2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-phenyl-, 4-oxide
CAS REGISTRY NUMBER :
963-39-3
BEILSTEIN REFERENCE NO. :
0755892
LAST UPDATED :
199612
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C15-H11-Cl-N2-O2
MOLECULAR WEIGHT :
286.73
WISWESSER LINE NOTATION :
T67 GMV JN IHJ CG JO 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 :
>4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CTCEA9 Current Therapeutic Research, Clinical & Experimental. (Therapeutic Research Press, Inc., POB 514, Tenafly, NJ 07670) V.1- 1959- Volume(issue)/page/year: 7,590,1965
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1950 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
26RAAN "Benzodinzenines," Garattini, S., et al., New York, Raven Press, 1973 Volume(issue)/page/year: -,39,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
290 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CTCEA9 Current Therapeutic Research, Clinical & Experimental. (Therapeutic Research Press, Inc., POB 514, Tenafly, NJ 07670) V.1- 1959- Volume(issue)/page/year: 7,590,1965
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
REFERENCE :
CTCEA9 Current Therapeutic Research, Clinical & Experimental. (Therapeutic Research Press, Inc., POB 514, Tenafly, NJ 07670) V.1- 1959- Volume(issue)/page/year: 7,590,1965
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
628 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CTCEA9 Current Therapeutic Research, Clinical & Experimental. (Therapeutic Research Press, Inc., POB 514, Tenafly, NJ 07670) V.1- 1959- Volume(issue)/page/year: 7,590,1965

海关数据查看详细

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

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:2

6.拓扑分子极性表面积:52.9

7.重原子数量:20

8.表面电荷:0

9.复杂度:554

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

上下游相关产品

上游产品

更多
  • 439-14-5

    地西泮

  • 438-41-5

    盐酸氯氮卓

下游产品

更多
  • 604-75-1

    奥沙西泮

  • 4797-43-7

    6-chloro-4-phenyl-1H-quinazolin-2-one

  • 60628-57-1

    7-chloro-3-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便