1,4-二氮杂-5-环庚酮盐酸盐 | 208245-76-5

• 物质功能分类: 医药中间体 - 吡嗪类化合物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 1,4-二氮杂-5-环庚酮盐酸盐
• 中文别名: 1,4-二氮杂环庚烷-5-酮盐酸盐；2,3,6,7-四氢-(1H)-1,4-二氮杂卓-5(4H)-酮盐酸盐；1,4-二氮杂庚烷-5-酮盐酸盐；1,4-二氮杂环庚烷-5-酮(HCL)；高哌嗪-5-酮盐酸盐
• 英文名称: 1,4-diazepan-5-one hydrochloride
• 英文别名: 1,4-diazepan-5-one;hydrochloride
• CAS: 208245-76-5
• 化学式: C₅H₁₀N₂O*ClH
• mdl: MFCD09864983
• 分子量: 150.608
• InChiKey: WOSZTROLFNNEIW-UHFFFAOYSA-N

物化性质

• 熔点：
  223-225 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -1.23
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  41.1
• 氢给体数：
  3
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,4-Diazepan-5-one, HCl
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: 1,4-Diazepan-5-one, HCl
CAS number: 208245-76-5

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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.
Store in closed vessels, refrigerated.
Storage:

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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
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C5H10N2O.ClH
Molecular weight: 150.6

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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.

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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

概述

1,4-二氮杂-5-环庚酮盐酸盐是一种杂环有机化合物，可用作医药合成中间体。

应急措施

若吸入 1,4-二氮杂-5-环庚酮盐酸盐，请将患者移至空气新鲜处；如皮肤接触，应脱去污染衣物，并用肥皂水和清水彻底清洗受影响部位。如有不适，应及时就医；若眼睛接触到该物质，请翻开眼睑，用流动清水或生理盐水冲洗，并立即寻求医疗帮助；如误食，请立即漱口，禁止催吐，并尽快就医。

反应信息

• 作为反应物：
  描述：

  1,4-二氮杂-5-环庚酮盐酸盐 在 sodium hydroxide 、 三乙胺 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.5h， 生成 4-(5-氧代-[1,4]二氮杂烷)苯甲酸
  参考文献：
  名称：

  一种制备 4-氮取代苯甲酸的实用方法

  摘要：

  描述了一种有效且实用的制备 4-氮取代苯甲酸的方法。我们的方法包括 2,2,2,4'-四氟苯乙酮与胺的芳香取代，然后是苯甲酸的卤仿反应。在该方法中，即使对于亲核性较低的 7-、8-和 9-元胺 1 当量。使用时，相应的苯甲酸以中等至极好的收率获得。由于包括纯化在内的实验步骤简单，该方法适用于大规模合成。

  DOI：

  10.1246/cl.2006.1090
• 作为产物：
  描述：

  4-氧代哌啶酮盐酸盐 在 sodium azide 、 硫酸 、 溶剂黄146 、 盐酸 作用下， 以 乙酸乙酯 为溶剂， 反应 14.0h， 以83%的产率得到1,4-二氮杂-5-环庚酮盐酸盐
  参考文献：
  名称：

  高哌嗪-5-酮盐酸盐的制备方法

  摘要：

  本发明涉及高哌嗪‑5‑酮盐酸盐的制备方法，其特征在于：以4‑哌啶酮盐酸盐与叠氮钠反应生成高哌嗪‑5‑酮；以所述高哌嗪‑5‑酮与盐酸在溶剂中反应，得到高哌嗪‑5‑酮盐酸盐。与现有方法相比，本方法合成路线短，原料易得且价廉，能获得高收率、高纯度的高哌嗪‑5‑酮盐酸盐，易于工业化生产。

  公开号：

  CN111116498A

文献信息

• [EN] BET INHIBITORS FOR MODULATING DUX4 EXPRESSION IN FSHD<br/>[FR] INHIBITEURS DE BET POUR MODULER L'EXPRESSION DE DUX4 DANS LA FSHD
  申请人：UNIV SAINT LOUIS

  公开号：WO2020132004A1

  公开（公告）日：2020-06-25

  The present disclosure provides BET inhibitors of the formula: wherein the variables are defined herein, as well as pharmaceutical compositions thereof. The present disclosure also provides methods of treating a patient comprising administering a bromo- and extra-terminal (BET) domain inhibitor for the treatment of FSHD which modulates DUX4 expression. In some embodiments, the present methods comprise using one or more BET inhibitors as a therapeutic agent for the treatment of FSHD patients including patients who are being treated with one or more palliative treatments such as therapy and/or agents which lead to increased muscle mass.

  本公开提供了以下式的BET抑制剂：其中变量在此处定义，以及其药物组合物。本公开还提供了治疗患者的方法，包括给予溴和额外端（BET）结构域抑制剂治疗FSHD以调节DUX4表达。在某些实施例中，本方法包括使用一个或多个BET抑制剂作为FSHD患者的治疗剂，包括正在接受一种或多种缓解治疗（如治疗和/或导致肌肉增加的药物）的患者。
• Pyrazole derivative
  申请人：Kanaya Naoaki

  公开号：US20060128685A1

  公开（公告）日：2006-06-15

  The present invention is directed to a strong platelet aggregation-inhibiting agent which does not inhibit COX-1 or COX-2. The present invention provides compounds represented by formula (I) or formula (II), salts of the compounds, and solvates of the compounds or the salts. Also provided are medicaments containing any of the compounds, salts, or solvates and preventive and/or therapeutic agents for ischemic diseases, containing any of the compounds, salts, or the solvates.

  本发明旨在提供一种强的血小板聚集抑制剂，其不抑制COX-1或COX-2。本发明提供了由式（I）或式（II）表示的化合物，化合物的盐以及化合物或盐的溶剂。还提供了包含任何一种化合物、盐或溶剂的药物以及预防和/或治疗缺血性疾病的制剂，其中包含任何一种化合物、盐或溶剂。
• Pyrazole derivatives having a pyridazine and pyridine functionality
  申请人：Daiichi Pharmaceutical Co., Ltd.

  公开号：US07622471B2

  公开（公告）日：2009-11-24

  The present invention is directed to a strong platelet aggregation-inhibiting agent which does not inhibit COX-1 or COX-2. Further, the present invention provides compounds represented by formula (I), salts of the compounds, and solvates or hydrates of the compounds or the salts. Also provided are medicaments containing any of the compounds, salts, or solvates and preventive and/or therapeutic agents for ischemic diseases, containing any of the compounds, salts, or the solvates or hydrates.

  本发明是关于一种强的血小板聚集抑制剂，该抑制剂不会抑制COX-1或COX-2。此外，本发明提供了由式（I）表示的化合物，该化合物的盐，以及该化合物或其盐的溶剂或水合物。还提供了含有任何一种化合物、盐或溶剂的药物，以及预防和/或治疗缺血性疾病的药物，其中包含任何一种化合物、盐或溶剂或水合物。
• QUINAZOLINE DERIVATIVES, COMPOSITIONS AND METHODS THEREOF
  申请人：ENSEM THERAPEUTICS, INC.

  公开号：WO2023244713A1

  公开（公告）日：2023-12-21

  The invention provides novel quinazoline derivatives, substituted at the C4 position with an unsubstituted or substituted, 3- to 10-membered monocyclic, bicyclic or bridged nitrogen heterocyclic ring moiety, that are shown to be potent and selective inhibitors of KRas, in particular KRas (G12D) and pharmaceutical compositions thereof and methods for treating diseases and disorders associated with or related to KRas activities, such as various types of cancer.

  本发明提供了新型喹唑啉衍生物，它们在 C4 位被未取代或取代的 3 至 10 元单环、双环或桥接氮杂环分子取代，被证明是 KRas（特别是 KRas (G12D)）的强效选择性抑制剂及其药物组合物和治疗与 KRas 活性相关或有关的疾病和紊乱（如各种癌症）的方法。
• Multicomponent Synthesis of α-Branched Amines via a Zinc-Mediated Carbonyl Alkylative Amination Reaction
  作者：Joseph M. Phelps、Roopender Kumar、James D. Robinson、John C. K. Chu、Nils J. Flodén、Sarah Beaton、Matthew J. Gaunt

  DOI：10.1021/jacs.3c14037

  日期：2024.4.3

  change in the reaction regime that expands the CAA platform through the realization of an extremely broad zinc-mediated CAA reaction. This new strategy enabled elimination of competitive CRA, simplified purification, and improved reaction scope. Furthermore, this new reaction harnessed carboxylic acid derivatives as alkyl donors and facilitated the synthesis of α-trialkyl tertiary amines, which cannot

  α-支化烷基胺的合成方法非常重要，因为它们普遍存在于生物活性分子中。尽管开发了许多胺制备方法，但富含C(sp 3 )的含氮化合物仍然对合成提出挑战。虽然酮和烷基胺之间的羰基还原胺化 (CRA) 是 α-支化烷基胺合成的基石方法，但它有时受到二烷基酮和胺之间空间要求高的缩合步骤的限制，并且与醛相比，酮的可用性更受限制。我们最近报道了这种转化的“高阶”变体，即羰基烷基胺化（CAA），它利用卤素原子转移（XAT）介导的自由基机制，能够简化复杂α-支化烷基胺的合成。尽管这种可见光驱动的方法有效，但它显示出可扩展性问题，并且竞争性还原胺化对于某些底物类别来说是一个问题，限制了适用性。在这里，我们报告了反应机制的变化，通过实现极其广泛的锌介导的 CAA 反应来扩展 CAA 平台。这种新策略能够消除竞争性 CRA、简化纯化并改善反应范围。此外，这种新反应利用羧酸衍生物作为烷基供体，促进α-三烷基叔胺的合成，而这是无法通过CRA获得的。这种