N-(2-氯-3-甲酰基-4-吡啶基)氨基甲酸叔丁酯 | 893423-62-6

• 物质功能分类: 有机原料 - 氨基化合物 - 环烷胺、芳香单胺、芳香多胺及其衍生物和盐
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: N-(2-氯-3-甲酰基-4-吡啶基)氨基甲酸叔丁酯
• 中文别名: N-(2-氯-3-甲酰基-4-吡啶)氨基甲酸1,1-二甲基乙酯
• 英文名称: tert-butyl (2-chloro-3-formylpyridin-4-yl)carbamate
• 英文别名: N-Boc-protected 2-chloro-4-amino-nicotinaldehyde；tert-butyl N-(2-chloro-3-formylpyridin-4-yl)carbamate
• CAS: 893423-62-6
• 化学式: C₁₁H₁₃ClN₂O₃
• 分子量: 256.689
• InChiKey: YNHFPXDHWTUUCL-UHFFFAOYSA-N

物化性质

• 沸点：
  332℃
• 密度：
  1.314
• 闪点：
  155℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  68.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 2-chloro-3-formylpyridin-4-ylcarbamate
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: tert-Butyl 2-chloro-3-formylpyridin-4-ylcarbamate
CAS number: 893423-62-6

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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: C11H13ClN2O3
Molecular weight: 256.7

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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

医药中间体

反应信息

• 作为反应物：
  描述：

  N-(2-氯-3-甲酰基-4-吡啶基)氨基甲酸叔丁酯 在 盐酸 、 三乙基硅烷 、 水 、 三氟乙酸 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙腈 为溶剂， 反应 6.0h， 生成 [4-(5-chloro-3-phenyl-[1,6]naphthyridin-2-yl)-benzyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  WO2006/135627

  摘要：

  公开号：
• 作为产物：
  描述：

  2-氯-4-氨基吡啶 在 叔丁基锂 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 正戊烷 为溶剂， 反应 6.0h， 生成 N-(2-氯-3-甲酰基-4-吡啶基)氨基甲酸叔丁酯
  参考文献：
  名称：

  WO2006/135627

  摘要：

  公开号：
• 作为试剂：
  描述：

  N-(2-氯-3-甲酰基-4-吡啶基)氨基甲酸叔丁酯 、 1-(4-(2-苯基乙酰基)苯基)环丁基氨基甲酸叔丁酯 在 N-(2-氯-3-甲酰基-4-吡啶基)氨基甲酸叔丁酯 作用下， 生成 1-(4-(5-氯-3-苯基-1,6-萘啶-2-基)苯基)环丁基氨基甲酸叔丁酯
  参考文献：
  名称：

  WO2008070016A2

  摘要：

  公开号：

文献信息

• [EN] INHIBITORS OF AKT ACTIVITY<br/>[FR] INHIBITEURS DE L'ACTIVITE D'AKT
  申请人：MERCK & CO INC

  公开号：WO2005100356A1

  公开（公告）日：2005-10-27

  The present invention is directed to compounds which contain substituted napthyridines which inhibit the activity of Akt, a serine/threonine protein kinase. The invention is further directed to chemotherapeutic compositions containing the compounds of this invention and methods for treating cancer comprising administration of the compounds of the invention.

  本发明涉及含有取代萘啶的化合物，其抑制Akt蛋白激酶的活性。该发明进一步涉及含有本发明化合物的化疗组合物，以及包括给予本发明化合物的方法来治疗癌症。
• Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt
  作者：Niklas Uhlenbrock、Steven Smith、Jörn Weisner、Ina Landel、Marius Lindemann、Thien Anh Le、Julia Hardick、Rajesh Gontla、Rebekka Scheinpflug、Paul Czodrowski、Petra Janning、Laura Depta、Lena Quambusch、Matthias P. Müller、Bernd Engels、Daniel Rauh

  DOI：10.1039/c8sc05212c

  日期：——

  Ser/Thr kinase Akt (Protein Kinase B/PKB) is a master switch in cellular signal transduction pathways. Its downstream signaling influences cell proliferation, cell growth, and apoptosis, rendering Akt a prominent drug target. The unique activation mechanism of Akt involves a change of the relative orientation of its N-terminal pleckstrin homology (PH) and the kinase domain and makes this kinase suitable

  Ser / Thr激酶Akt（蛋白激酶B / PKB）是细胞信号转导途径中的主要开关。它的下游信号传导影响细胞增殖，细胞生长和凋亡，使Akt成为重要的药物靶标。Akt的独特激活机制涉及其N末端pleckstrin同源性（PH）和激酶结构域的相对方向的变化，并使该激酶适合于高度特异性的变构调节。在这里，我们介绍了与全长Akt复合的共价-构构域间抑制剂的独特晶体结构，并报告了这些创新抑制剂的重点文库的基于结构的设计，合成，生物学和药理学评估。
• [EN] HETEROCYCLIC COMPOUNDS AS CBP/EP300 BROMODOMAIN INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS DE BROMODOMAINE CBP/EP300
  申请人：AURIGENE DISCOVERY TECH LTD

  公开号：WO2022053967A1

  公开（公告）日：2022-03-17

  The present invention provides heterocyclic compounds of formula (I), which are therapeutically useful as CBP/EP300 inhibitors. These compounds are useful in the treatment and/or prevention of diseases or disorders mediated by CBP and/or EP300 in an individual. The present invention also provides preparation of the compounds and pharmaceutical compositions comprising at least one of the compounds of formula (I) or a pharmaceutically acceptable salt, or a stereoisomer or a tautomer, an N-oxide or an ester thereof.

  本发明提供了公式(I)的杂环化合物，这些化合物在治疗上具有CBP/EP300抑制剂的治疗作用。这些化合物在个体中用于治疗和/或预防由CBP和/或EP300介导的疾病或紊乱。本发明还提供了制备这些化合物的方法以及包含至少一种公式(I)化合物或其药学上可接受的盐、立体异构体、互变异构体、N-氧化物或酯的药物组合物。
• [EN] INHIBITORS OF AKT ACTIVITY<br/>[FR] INHIBITEURS DE L'ACTIVITÉ D'AKT
  申请人：MERCK SHARP & DOHME

  公开号：WO2010088177A1

  公开（公告）日：2010-08-05

  The instant invention provides for compounds that inhibit Akt activity. In particular, the compounds disclosed selectively inhibit one or two of the Akt isoforms. The invention also provides for compositions comprising such inhibitory compounds and methods of inhibiting Akt activity by administering the compound to a patient in need of treatment of cancer.

  本发明提供了抑制Akt活性的化合物。具体而言，所披露的化合物选择性地抑制一种或两种Akt同工酶。该发明还提供了包含这些抑制性化合物的组合物以及通过向需要癌症治疗的患者施用该化合物来抑制Akt活性的方法。
• Inhibitors of Akt activity
  申请人：Kelly Michael J.

  公开号：US20080161317A1

  公开（公告）日：2008-07-03

  The instant invention provides for substituted naphthyridine compounds that inhibit Akt activity. In particular, the compounds disclosed selectively inhibit one or two of the Akt isoforms. The invention also provides for compositions comprising such inhibitory compounds and methods of inhibiting Akt activity by administering the compound to a patient in need of treatment of cancer.

  该瞬时发明提供了一种替代萘吡啶化合物，可以抑制Akt活性。具体来说，所披露的化合物选择性地抑制Akt同工型中的一个或两个。该发明还提供了包含这种抑制化合物的组合物，以及通过向需要癌症治疗的患者施用该化合物来抑制Akt活性的方法。