11-哌嗪-二苯并[b,f][1,4]硫氮杂卓盐酸盐 | 111974-74-4

• 物质功能分类: 化学试剂 - 有机试剂 - 三环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 中文名称: 11-哌嗪-二苯并[b,f][1,4]硫氮杂卓盐酸盐
• 中文别名: 奎硫平DBTP代谢物；N-去[2-(2-羟乙氧基)乙基]喹硫平二盐酸盐；喹硫平相关物质B；11-(1-哌嗪基)-二苯并硫氮杂卓盐酸盐；二苯并[B,F][1,4]硫氮杂卓-11-[10H]哌嗪二盐酸盐；11-哌嗪-二苯并[b.f][1.4]硫氮杂卓二盐酸盐；11-哌嗪-二苯并[B,F][1,4]硫氮杂卓二盐酸盐；11-哌嗪-二苯并[b,f][1,4]硫氮杂卓二盐酸盐；dbtp；11哌嗪-二苯并[b,f][1,4]硫氮杂卓盐酸盐；1-(1-哌嗪基)-二苯并硫氮杂卓盐酸盐
• 英文名称: 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride
• 英文别名: 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride
• CAS: 111974-74-4
• 化学式: C17H19Cl2N3S
• mdl: MFCD08703302
• 分子量: 368.3
• InChiKey: PZQCQHZDUIIKFU-UHFFFAOYSA-N

物化性质

• 熔点：
  180-184°C
• 溶解度：
  溶于DMSO、甲醇、蒸馏水

计算性质

• 辛醇/水分配系数(LogP)：
  3.16
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.235
• 拓扑面积：
  52.9
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 危险品运输编号：
  NONH for all modes of transport
• WGK Germany：
  3
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H317,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 11-Piperazinodibenzo[b,f][1,4]thiazepine DiHCl
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 11-Piperazinodibenzo[b,f][1,4]thiazepine DiHCl
CAS number: 111974-74-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels, refrigerated.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C17H17N3S.2ClH
Molecular weight: 368.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

11-哌嗪-二苯并[b,f][1,4]硫氮杂卓盐酸盐是奎硫平的代谢产物。它是一种具有5-羟色胺和多巴胺受体混合拮抗特性的苄硫氮平，被用作抗精神病药。

反应信息

• 作为产物：
  描述：

  11-(1-哌嗪基)二苯并[B,F][1,4]硫氮杂卓 、 甲苯 、 盐酸 在 水 、 hydrochloride salt 、 氮 、 甲苯 作用下， 以 水 为溶剂， 反应 12.5h， 生成 11-哌嗪-二苯并[b,f][1,4]硫氮杂卓盐酸盐
  参考文献：
  名称：

  Process for preparing quetiapine fumarate

  摘要：

  提供了一种改进的喹硫平及其药用可接受盐的合成方法。

  公开号：

  US20080241949A1

文献信息

• PROCESS FOR THE PREPARATION OF QUETIAPINE FUMARATE
  申请人：Durvasula Venugopal Venkatarama

  公开号：US20120071649A1

  公开（公告）日：2012-03-22

  The present invention relates to an improved process for the preparation of quetiapine and pharmaceutically acceptable salts. It also relates to improved process for the preparation of intermediates of quetiapine.

  本发明涉及一种改进的喹硫平及其药用可接受盐的制备方法。还涉及喹硫平中间体的改进制备方法。
• Industrial preparation of 11-[4-{2-(2-hydroxyethoxy) ethyl}-1-piperazinyl] dibenzo [b,f]-[1,4]thiazepine
  申请人：Kumar Ashok

  公开号：US20070293471A1

  公开（公告）日：2007-12-20

  Disclosed herein is an industrial preparation of Quetiapine by the reaction of 11-piperazinyldibenzo[b,f][1,4]-thiazepine or its salt with 2-(2-chloroethoxy)ethanol in presence of an organic or inorganic base under neat or aqueous condition to form 11-[4-2-(2-hydroxyethoxy)ethyl}-1-piperazinyl]dibenzo[b,f]-[1,4]thiazepine. The quetiapine free base obtained is further converted to its hemi-fumarate salt.

  本文披露了一种通过将11-哌嗪基二苯并[b,f][1,4]-噻唑烷或其盐与2-(2-氯乙氧基)乙醇在有机或无机碱存在下在干燥或水溶液条件下反应，形成11-[4-2-(2-羟乙氧基)乙基}-1-哌嗪基]二苯并[b,f]-[1,4]噻唑烷的工业制备方法。获得的喹硫平游离碱进一步转化为其半富马酸盐。
• Method of treating mood disorders
  申请人：Davis C. Patricia

  公开号：US20060217365A1

  公开（公告）日：2006-09-28

  A method of treating at least one symptom or condition associated with but not limited to: Mood Disorders including but not limited to a) Depressive Disorders, including but not limited to Major Depressive Disorder and Dysthymic Disorder and b) Bipolar Depression and/or Bipolar mania including but not limited to Bipolar I Disorder, including but not limited to those with manic, depressive or mixed episodes, and Bipolar 11 Disorder, c) Cyclothymic Disorder, and d) Mood Disorder Due to a General Medical Condition comprising administering an effective amount of Formula I or its pharmaceutically acceptable salt. In another aspect of the invention a pharmaceutical composition is provided comprising an effective amount of Formula I or its pharmaceutically acceptable salt and at least one pharmaceutically acceptable carrier or diluent.

  一种治疗与但不限于以下症状或疾病相关的方法：情绪障碍，包括但不限于a）抑郁性障碍，包括但不限于重度抑郁障碍和持续性抑郁障碍；b）双相抑郁症和/或双相躁狂症，包括但不限于双相I型障碍，包括但不限于躁狂、抑郁或混合发作的患者，以及双相II型障碍；c）周期性情感障碍；d）由一般医学状况引起的情绪障碍，包括施用有效量的I式配方或其药学上可接受的盐。在本发明的另一个方面，提供了一种制药组合物，其包括有效量的I式配方或其药学上可接受的盐和至少一种药学上可接受的载体或稀释剂。
• Method of treating schizophrenia and other disorders
  申请人：Davis C. Patricia

  公开号：US20060217366A1

  公开（公告）日：2006-09-28

  A method of treating at least one symptom or condition associated with but not limited to: 1) Schizophrenia and other Psychotic Disorders including but not limited to Psychotic Disorder, Schizophreniform Disorder, Schizoaffective Disorder, Delusional Disorder, Brief Psychotic Disorder, Shared Psychotic Disorder, and Psychotic Disorder Due to a General Medical Condition and 2) Dementia and other Cognitive Disorders comprising administering an effective amount of Formula I or its pharmaceutically acceptable salt. In another aspect of the invention a pharmaceutical composition is provided comprising an effective amount of Formula I or its pharmaceutically acceptable salt and at least one pharmaceutically acceptable carrier or diluent.

  一种治疗至少一种与以下症状或疾病相关但不限于以下的方法：1）精神分裂症和其他精神疾病，包括但不限于精神障碍、分裂症样障碍、情感性精神障碍、妄想性障碍、短暂性精神障碍、共享性精神障碍和由一般医学情况引起的精神障碍；2）痴呆和其他认知障碍，包括给予有效剂量的I式配方或其药学上可接受的盐。在本发明的另一方面，提供了一种制药组合物，其包括有效剂量的I式配方或其药学上可接受的盐和至少一种药学上可接受的载体或稀释剂。
• Method of treating childhood disorders
  申请人：Davis C. Patricia

  公开号：US20060229292A1

  公开（公告）日：2006-10-12

  A method of treating at least one symptom or condition associated with but not limited to:, Disorders Usually First Diagnosed in Infancy, Childhood, or Adolescence including but not limited to Mental Retardation, Learning Disorders, Motor Skills Disorder, Communication Disoorders, Pervasive Developmental Disorders, Attention-Deficit and Disruptive Behavior Disorders, Feeding and Eating Disorders of Infancy or Early Childhood, Tic Disorders, and Elimination Disorders comprising administering an effective amount of Formula I or its pharmaceutically acceptable salt. In another aspect of the invention a pharmaceutical composition is provided comprising an effective amount of Formula I or its pharmaceutically acceptable salt and at least one pharmaceutically acceptable carrier or diluent.

  一种治疗与但不限于以下疾病症状相关的方法：通常在婴幼儿期、童年期或青春期首次诊断的疾病，包括但不限于智力低下、学习障碍、运动技能障碍、沟通障碍、广泛性发育障碍、注意力缺陷和行为障碍、婴儿或幼儿期的饮食障碍、抽动症和排泄障碍，包括给予有效量的I式配方或其药学上可接受的盐。在发明的另一方面，提供了一种药物组合物，包括有效量的I式配方或其药学上可接受的盐和至少一种药学上可接受的载体或稀释剂。