1-BOC-4-(6-氯-哒嗪-3-基)哌嗪 | 492431-11-5

• 物质功能分类: 医药中间体 - 杂环化合物 - 哒嗪类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 1-BOC-4-(6-氯-哒嗪-3-基)哌嗪
• 中文别名: 4-(6-氯哒嗪-3-基)哌嗪-1-羧酸叔丁酯；4-(6-氯哒嗪-3基)-1-羧酸叔丁酯；1-BOC-4-(6-氯-3-哒嗪基)哌嗪；4-(6-氯哒嗪)-哌嗪-1-羧酸叔丁酯
• 英文名称: tert-butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
• 英文别名: 1-Boc-4-(6-chloropyridazin-3-yl)piperazine
• CAS: 492431-11-5
• 化学式: C₁₃H₁₉ClN₄O₂
• mdl: MFCD05864738
• 分子量: 298.772
• InChiKey: MIXODQAAOQHDTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.615
• 拓扑面积：
  58.6
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(6-Chloropyridazin-3-yl)piperazine-1-carboxylic acid tert-butyl ester
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: 4-(6-Chloropyridazin-3-yl)piperazine-1-carboxylic acid tert-butyl ester
CAS number: 492431-11-5

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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.
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: C13H19ClN4O2
Molecular weight: 298.8

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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

反应信息

• 作为反应物：
  描述：

  1-BOC-4-(6-氯-哒嗪-3-基)哌嗪 在 三氟乙酸 、 sodium hydroxide 作用下， 以 二氯甲烷 、 水 为溶剂， 以13 %的产率得到1-(6-氯哒嗪-3-基)哌嗪
  参考文献：
  名称：

  BPTF PHD 指甲基赖氨酸读数仪的基于片段的 NMR 筛选导致了第一个小分子抑制剂

  摘要：

  甲基赖氨酸读取器，特别是 PHD 指，是人类疾病中新兴的表观遗传靶标。例如，几种 PHD 手指融合与急性髓性白血病的临床病例有关，突出了 PHD 抑制剂在疾病调节中的潜力。然而，靶向 PHD 指的化学物质有限。在这里，我们报告了针对 BPTF PHD 的第一个基于片段的筛选，以识别几个最早报道的 BPTF PHD 靶向小分子配体。我们使用配体观察的 NMR 首先筛选一个片段库，然后进行生物物理验证，以优先考虑两个支架，即含吡咯烷和吡哒嗪的片段。结构预测表明，这些各自的支架可能接合蛋白质上的两个不同的子口袋。BPTF PHD 的配体性支持甲基赖氨酸阅读器化学探针的未来开发，以研究其致癌功能。

  DOI：

  10.1021/acsmedchemlett.3c00343
• 作为产物：
  描述：

  3,6-二氯哒嗪 、 N-Boc-哌嗪 以 乙醇 为溶剂， 生成 1-BOC-4-(6-氯-哒嗪-3-基)哌嗪
  参考文献：
  名称：

  BPTF PHD 指甲基赖氨酸读数仪的基于片段的 NMR 筛选导致了第一个小分子抑制剂

  摘要：

  甲基赖氨酸读取器，特别是 PHD 指，是人类疾病中新兴的表观遗传靶标。例如，几种 PHD 手指融合与急性髓性白血病的临床病例有关，突出了 PHD 抑制剂在疾病调节中的潜力。然而，靶向 PHD 指的化学物质有限。在这里，我们报告了针对 BPTF PHD 的第一个基于片段的筛选，以识别几个最早报道的 BPTF PHD 靶向小分子配体。我们使用配体观察的 NMR 首先筛选一个片段库，然后进行生物物理验证，以优先考虑两个支架，即含吡咯烷和吡哒嗪的片段。结构预测表明，这些各自的支架可能接合蛋白质上的两个不同的子口袋。BPTF PHD 的配体性支持甲基赖氨酸阅读器化学探针的未来开发，以研究其致癌功能。

  DOI：

  10.1021/acsmedchemlett.3c00343
• 作为试剂：
  描述：

  N-Boc-哌嗪 、 3,6-二氯哒嗪 、 N,N-二异丙基乙胺 在 乙酸乙酯 、 水 、 Brine 、 二氯甲烷 、 silica 、 1-BOC-4-(6-氯-哒嗪-3-基)哌嗪 作用下， 以 叔丁醇 为溶剂， 反应 0.83h， 以to yield the desired product as a white solid, 1,1-dimethylethyl 4-(6-chloro-3-pyridazinyl)-1-piperazinecarboxylate (114.2 mg)的产率得到1-BOC-4-(6-氯-哒嗪-3-基)哌嗪
  参考文献：
  名称：

  Tetrahydroquinoline Derivatives And Their Pharmaceutical Use

  摘要：

  式(I)的四氢喹啉化合物及其盐，含有这种化合物的制药组合物和它们在治疗中的用途。

  公开号：

  US20120208798A1

文献信息

• [EN] AMINE-LINKED C3-GLUTARIMIDE DEGRONIMERS FOR TARGET PROTEIN DEGRADATION<br/>[FR] DÉGRONIMÈRES DE C3-GLUTARIMIDE LIÉS À UNE AMINE POUR LA DÉGRADATION DE PROTÉINES CIBLES
  申请人：C4 THERAPEUTICS INC

  公开号：WO2017197051A1

  公开（公告）日：2017-11-16

  This invention provides amine-linked C3-glutarimide Degronimers and Degrons for therapeutic applications as described further herein, and methods of use and compositions thereof as well as methods for their preparation.

  这项发明提供了胺连接的C3-戊二酰亚胺Degronimers和Degrons，用于治疗应用，如本文进一步描述的，以及它们的使用方法、组合物以及它们的制备方法。
• Piperazinylacylpiperidine derivatives, their preparation and therapeutic use thereof
  申请人：Bono Francoise

  公开号：US20050176722A1

  公开（公告）日：2005-08-11

  The invention relates to substituted 1-piperazinylacylpiperidine derivatives of general formula (I) in which: n is 1 or 2; p is 1 or 2; R 1 represents a halogen atom; a trifluoromethyl radical; a (C 1 -C 4 )alkyl; a (C 1 -C 4 )alkoxy; a trifluoromethoxy radical; R 2 represents a hydrogen atom or a halogen atom; R 3 represents a hydrogen atom; a group —OR 5 ; a group —CH 2 OR 5 ; a group —NR 6 R 7 ; a group —NR 8 COR 9 ; a group —NR 8 CONR 10 R 11 ; a group —CH 2 NR 12 R 13 ; a group —CH 2 NR 8 CONR 14 R 15 ; a (C 1 -C 4 )alkoxycarbonyl; a group —CONR 16 R 17 ; or else R 3 constitutes a double bond between the carbon atom to which it is attached and the adjacent carbon atom of the piperidine ring; R 4 represents an aromatic group selected from: the said aromatic groups being unsubstituted or being mono- or disubstituted by a substituent selected independently from a halogen atom; a (C 1 -C 4 )alkyl; a (C 1 -C 4 )alkoxy; a trifluoromethyl radical; Preparation process and therapeutic application.

  该发明涉及一般式(I)的取代1-哌嗪基酰基哌啶衍生物，其中：n为1或2；p为1或2；R1代表卤原子；三氟甲基基团；(C1-C4)烷基；(C1-C4)烷氧基；三氟甲氧基基团；R2代表氢原子或卤原子；R3代表氢原子；—OR5基团；—CH2OR5基团；—NR6R7基团；—NR8COR9基团；—NR8CONR10R11基团；—CH2NR12R13基团；—CH2NR8CONR14R15基团；(C1-C4)烷氧羰基；—CONR16R17基团；或者R3构成与其连接的碳原子和哌啶环的相邻碳原子之间的双键；R4代表从中选择的芳香族基：所述芳香族基未取代或者经过单取代或双取代，取代基独立选择自卤原子；(C1-C4)烷基；(C1-C4)烷氧基；三氟甲基基团；制备方法和治疗应用。
• [EN] FUSED PYRIDINE, PYRIMIDINE AND TRIAZINE COMPOUNDS AS CELL CYCLE INHIBITORS<br/>[FR] COMPOSÉS CONDENSÉS DE PYRIDINE, DE PYRIMIDINE ET DE TRIAZINE EN TANT QU'INHIBITEURS DU CYCLE CELLULAIRE
  申请人：AMGEN INC

  公开号：WO2009085185A1

  公开（公告）日：2009-07-09

  Compounds, pharmaceutical compositions and methods are provided that are useful in the treatment of CDK4-mediated disorders, such as cancer. The subject compounds are fused pyridine, pyrimide and triazine derivatives.

  提供了一种化合物、药物组合物和方法，用于治疗CDK4介导的疾病，如癌症。所述化合物是融合的吡啶、嘧啶和三嗪衍生物。
• [EN] TETRAHYDROQUINOLINE DERIVATIVES AND THEIR PHARMACEUTICAL USE<br/>[FR] DÉRIVÉS DE TÉTRAHYDROQUINOLINE ET LEUR UTILISATION PHARMACEUTIQUE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011054841A1

  公开（公告）日：2011-05-12

  Tetrahydroquinoline compounds of Formula (I) and salts thereof, pharmaceutical compositions containing such compounds and their use in therapy.

  Formula (I)的四氢喹啉化合物及其盐，含有这种化合物的药物组合物以及它们在治疗中的用途。
• [EN] 1,4-DISUBSTITUTED PYRIDAZINE DERIVATIVES AND THEIR USE FOR TREATING SMN-DEFICIENCY-RELATED CONDITIONS<br/>[FR] DÉRIVÉS DE PYRIDAZINE 1,4-DISUBSTITUÉS ET LEUR UTILISATION POUR LE TRAITEMENT DE PATHOLOGIES LIÉES À UNE DÉFICIENCE EN SMN
  申请人：NOVARTIS AG

  公开号：WO2015017589A1

  公开（公告）日：2015-02-05

  The present invention provides a compound of formula IA or a pharmaceutically acceptable salt thereof; 5 (IA) a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供了一种公式IA的化合物或其药用盐；5（IA）一种制造本发明化合物的方法及其治疗用途。本发明进一步提供了一种药物活性剂的组合物和药物组合物。