2H-1,4-Benzodiazepin-2-one,7-chloro-1,3-dihydro-5-phenyl-, 4-oxide
- 中文别名：7-氯-5-苯基-1, 3-二氢-2H-1, 4-苯并二氮杂卓-2-酮-4-氧化物
- 中文释义：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
- CAS No.：963-39-3
- 分子式：
C15H11ClN2O2
- 分子量：286.71
- 精确分子量：286.05100
- PSA：57.85000
- 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)
- 分子结构式：
物化性质
- 密度：
- 1.37g/cm3
- 沸点：
- 447.4ºC at 760mmHg
- 闪点：
- 224.4ºC
- 折射率：
- 1.682
安全信息
- 密度：
- 1.37g/cm3
- 沸点：
- 447.4ºC at 760mmHg
- 闪点：
- 224.4ºC
- 折射率：
- 1.682
毒理性
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
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
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
