963-39-3

• 常用中文名：地莫西泮
• 常用英文名：Demoxepam
• CAS号：963-39-3
• 分子式：C₁₅H₁₁ClN₂O₂
• 分子量：286.71300
• 相关类别： 研究领域 神经疾病
• 发布时间：2018-07-14 18:51:25
• 更新时间：2024-01-02 18:24:19
• Demoxepam 是 Chlordiazepoxide 的主要代谢产物。Demoxepam 对癌细胞系表现出细胞毒性活性。 Demoxepam 具有抗惊厥和抗焦虑作用。

名称

• 中文名: 地莫西泮
• 英文名: 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-one
• 中文别名: 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-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

物化性质

• 密度: 1.37g/cm3
• 沸点: 447.4ºC at 760mmHg
• 分子式: C₁₅H₁₁ClN₂O₂
• 分子量: 286.71300
• 闪点: 224.4ºC
• 精确质量: 286.05100
• PSA: 57.85000
• LogP: 2.73660
• 折射率: 1.682
• 计算化学:

  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

生物活性

• 描述: Demoxepam 是 Chlordiazepoxide 的主要代谢产物。Demoxepam 对癌细胞系表现出细胞毒性活性。 Demoxepam 具有抗惊厥和抗焦虑作用。
• 相关类别:
  研究领域 >> 癌症
  信号通路 >> 其他 >> 其他
  研究领域 >> 神经疾病
• 参考文献:

  [1]. Moustapha Ouédraogo, et al. In vitro cytotoxicity study of oxaziridines generated after chlordiazepoxide, demoxepam, and desmethylchlordiazepoxide UV irradiation. Drug Chem Toxicol. 2009;32(4):417-23.

  [2]. Gregory G Sarris, et al. Demoxepam Derivatization and GC-MS Analysis Produces Erroneous Nordiazepam and Oxazepam Results. J Anal Toxicol. 2019 Jun 1;43(5):406-410.

毒性和生态

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

安全

• 符号: GHS02, GHS07
• 信号词: Danger
• 危害声明: H225-H302 + H312 + H332-H319
• 警示性声明: P210-P261-P302 + P352 + P312-P304 + P340 + P312-P337 + P313-P403 + P235
• 危险品运输编码: UN 1648 3 / PGII
• 海关编码: 2933990090

合成路线

439-14-5 ~0% 1088-11-5 604-75-1 963-39-3 详细

文献：US6815543 B1, ; Page column 8-10 ;

438-41-5 ~% 963-39-3

文献：Psychopharmacology, , vol. 208, # 4 p. 555 - 562

上下游产品

上游产品  2
439-14-5 438-41-5
下游产品  3
604-75-1 4797-43-7 60628-57-1

海关

海关编码	2933990090
中文概述	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
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%