4-氯吡咯并[1,2-f][1,2,4]三嗪-6-羧酸乙酯 | 903129-94-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并三嗪类
• 中文名称: 4-氯吡咯并[1,2-f][1,2,4]三嗪-6-羧酸乙酯
• 中文别名: 4-氯吡咯并[1,2-F][1,2,4]三嗪-6-羧酸乙酯
• 英文名称: ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• CAS: 903129-94-2
• 化学式: C₉H₈ClN₃O₂
• mdl: MFCD08448163
• 分子量: 225.634
• InChiKey: IBMTWUNSKPQWQV-UHFFFAOYSA-N

物化性质

• 密度：
  1.47±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  56.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 4-chloropyrrolo[1,2-f][1,2,4]triazine-6-carboxylate
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: Ethyl 4-chloropyrrolo[1,2-f][1,2,4]triazine-6-carboxylate
CAS number: 903129-94-2

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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: C9H8ClN3O2
Molecular weight: 225.6

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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

反应信息

• 作为反应物：
  描述：

  4-氯吡咯并[1,2-f][1,2,4]三嗪-6-羧酸乙酯 在 盐酸 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 lithium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-ethyl-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
  参考文献：
  名称：

  Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors

  摘要：

  MAP4K4 has been shown to regulate key cellular processes that are tied to disease pathogenesis. In an effort to generate small molecule MAP4K4 inhibitors, a fragment-based screen was carried out and a pyrrolotriazine fragment with excellent ligand efficiency was identified. Further modification of this fragment guided by X-ray crystal structures and molecular modeling led to the discovery of a series of promising compounds with good structural diversity and physicochemical properties. These compounds exhibited single digit nanomolar potency and compounds 35 and 44 achieved good in vivo exposure. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.07.071
• 作为产物：
  描述：

  吡咯-2,4-二甲酸二乙酯 在 二苯基膦酰羟胺 、 sodium hydride 、 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-氯吡咯并[1,2-f][1,2,4]三嗪-6-羧酸乙酯
  参考文献：
  名称：

  New dual inhibitors of EGFR and HER2 protein tyrosine kinases

  摘要：

  A novel series of dual EGFR and HER2 inhibitors based on the pyrrolo[2,1-f][1,2,4]triazine nucleus is described. A general route toward their synthesis, which enables functionalization at multiple sites, has been developed. Biological evaluation in enzymatic and cell-based assays has identified a series of C-6 carbamates with potent biochemical and cellular activities.

  DOI：

  10.1016/j.bmcl.2005.07.027

文献信息

• [EN] BICYCLIC HETEROARYL COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS HÉTÉROARYLE BICYCLIQUES ET LEURS UTILISATIONS
  申请人：REVOLUTION MEDICINES INC

  公开号：WO2020180768A1

  公开（公告）日：2020-09-10

  The present disclosure is directed to modulators of SOS1 and their use in the treatment of disease. Also disclosed are pharmaceutical compositions comprising the same.

  本公开涉及SOS1的调节剂及其在治疗疾病中的应用。还公开了包含相同成分的药物组合物。
• USP7抑制剂
  申请人：首药控股（北京）股份有限公司

  公开号：CN114075218A

  公开（公告）日：2022-02-22

  本申请涉及式(I)所示的USP7抑制剂，及其制备方法和其在肿瘤疾病中的治疗用途。在制备过程中，通过取代、偶联、还原、脱保护等一系列反应，得到本发明化合物。
• BICYCLIC HETEROARYL COMPOUNDS AND USES THEREOF
  申请人：Revolution Medicines, Inc.

  公开号：US20220135584A1

  公开（公告）日：2022-05-05

  The present disclosure is directed to modulators of SOS1 and their use in the treatment of disease. Also disclosed are pharmaceutical compositions comprising the same.
• SUBSTITUTED PYRROLOTRIAZINES
  申请人：[en]MOLECURE SA

  公开号：WO2024042494A1

  公开（公告）日：2024-02-29

  The inventive compounds are small molecule therapeutics that are potent inhibitors of USP7 activity. The invention also provides pharmaceutical compositions comprising the compounds, and methods for using the compounds for treating or preventing a disease, disorder, or condition associated with USP7 activity.
• New dual inhibitors of EGFR and HER2 protein tyrosine kinases
  作者：Brian E. Fink、Gregory D. Vite、Harold Mastalerz、John F. Kadow、Soong-Hoon Kim、Kenneth J. Leavitt、Karen Du、Donald Crews、Toomas Mitt、Tai W. Wong、John T. Hunt、Dolatrai M. Vyas、John S. Tokarski

  DOI：10.1016/j.bmcl.2005.07.027

  日期：2005.11

  A novel series of dual EGFR and HER2 inhibitors based on the pyrrolo[2,1-f][1,2,4]triazine nucleus is described. A general route toward their synthesis, which enables functionalization at multiple sites, has been developed. Biological evaluation in enzymatic and cell-based assays has identified a series of C-6 carbamates with potent biochemical and cellular activities.