N-(3-叔丁基-1,2-恶唑-5-基)-2-氯乙酰胺 | 668980-81-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: N-(3-叔丁基-1,2-恶唑-5-基)-2-氯乙酰胺
• 中文别名: N-（3-叔丁基异恶唑-5-基）-2-氯乙酰胺
• 英文名称: PCM-0102348
• 英文别名: N-(3-t-butyl-5-isoxazolyl)-2-chloro-acetamide；N-(3-tert-butylisoxazol-5-yl)-2-chloroacetamide；N-(3-tert-butyl-1,2-oxazol-5-yl)-2-chloroacetamide
• CAS: 668980-81-2
• 化学式: C₉H₁₃ClN₂O₂
• mdl: MFCD06655789
• 分子量: 216.667
• InChiKey: MLGBUUNDROWYJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.555
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-(3-tert-Butylisoxazol-5-yl)-2-chloroacetamide
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: N-(3-tert-Butylisoxazol-5-yl)-2-chloroacetamide
CAS number: 668980-81-2

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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: C9H13ClN2O2
Molecular weight: 216.7

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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

反应信息

• 作为反应物：
  描述：

  4-(4-氨基苯氧基)吡啶 、 N-(3-叔丁基-1,2-恶唑-5-基)-2-氯乙酰胺 在 N,N-二异丙基乙胺 作用下， 以 DMF (N,N-dimethyl-formamide) 为溶剂， 反应 2.0h， 以6%的产率得到N-(3-t-butyl-5-isoxazolyl)-2-[4-(4-pyridinyloxy)phenylamino]acetamide
  参考文献：
  名称：

  [EN] GLYCINAMIDE DERIVATIVES AS RAF-KINASE INHIBITORS
  [FR] DERIVES DE LA GLYCINAMIDE, INHIBITEURS DE LA RAF-KINASE

  摘要：

  本发明涉及式（I）的甘氨酰胺衍生物，所述式（I）的化合物作为raf-激酶的抑制剂的用途，所述式（I）的化合物用于制备药物组合物的用途以及包括向患者施用所述药物组合物的治疗方法。

  公开号：

  WO2004019941A1
• 作为产物：
  描述：

  3-叔丁基异恶唑-5-胺 、 氯乙酰氯 在 三乙胺 作用下， 以 氯仿 为溶剂， 反应 4.0h， 生成 N-(3-叔丁基-1,2-恶唑-5-基)-2-氯乙酰胺
  参考文献：
  名称：

  靶向 Fms 相关受体酪氨酸激酶 3 的新型合成噻吩并嘧啶的计算机筛选及其体外生物学评价

  摘要：

  本研究描述了新型噻吩并嘧啶化合物的设计策略和合成，以及它们针对酪氨酸激酶 FLT3 酶的抗癌活性。对合成的化合物进行细胞毒性研究，其中化合物 9a 和 9b 对 HT-29、HepG-2 和 MCF-7 细胞系显示出最有效的细胞毒性，这反映在 9a 的 IC50 值（1.21 ± 0.34、6.62 ± 0.7 和7.2 ± 1.9 μM），对于 9b（0.85 ± 0.16、9.11 ± 0.3 和 16.26 ± 2.3 μM），分别优于记录的参考标准（1.4 ± 1.16、13.915 ± 2.2 和 8.43 ± 0.5 μM）。使用选择性测定法确定化合物对恶性细胞的选择性，有趣的是，所有测试的化合物都表现出优异的选择性指数 (SI) 范围为 20.2 至 99.7。目标计算机预测显示 FLT3 激酶是概率最高的激酶。对制备的化合物进行了分子对接研究，这些化合物对 FLT3 激酶具

  DOI：

  10.3390/ph15020170

文献信息

• CONJUGATED PROTEINS AND USES THEREOF
  申请人：THE SCRIPPS RESEARCH INSTITUTE

  公开号：US20200278355A1

  公开（公告）日：2020-09-03

  Disclosed herein, in certain embodiments, are protein-probe adducts and synthetic ligands that inhibit protein-probe adduct formation, in which the proteins are regulated by NRF2. In some instances, also described herein are protein-binding domains that interact with a probe and/or a ligand described herein, in which the proteins are regulated by NRF2.

  在某些实施例中，本文披露了蛋白质探针加合物和合成配体，可以抑制蛋白质探针加合物的形成，其中这些蛋白质受NRF2调控。在某些情况下，本文还描述了与本文描述的探针和/或配体相互作用的蛋白结合结构域，其中这些蛋白质受NRF2调控。
• Glycinamide derivatives as raf-kinase inhibitors
  申请人：Buchstaller Hans-Peter

  公开号：US20060167261A1

  公开（公告）日：2006-07-27

  The present invention relates to glycinamide derivatives of formula (I), the use of the compounds of formula (I) as inhibitors of raf-kinase, the use of the compounds of formula (I) for the manufacture of a pharmaceutical composition and a method of treatment, comprising administering said pharmaceutical composition to a patient.

  本发明涉及公式（I）的甘氨酰衍生物，以公式（I）的化合物作为raf-kinase的抑制剂，以公式（I）的化合物制备药物组成物的用途以及包括将该药物组成物给予患者的治疗方法。
• GLYCINAMIDE DERIVATIVES AS RAF-KINASE INHBITORS
  申请人：Buchstaller Hans-Peter

  公开号：US20090163556A1

  公开（公告）日：2009-06-25

  The present invention relates to glycinamide derivatives of formula I, A-D-B  (I), wherein A, D, and B are as herein defined, as well as the use of the compounds of formula I as inhibitors of raf-kinase, the use of the compounds of formula I for the manufacture of a pharmaceutical composition, and a method of treatment comprising administering said pharmaceutical composition to a patient.

  本发明涉及公式I的甘氨酰衍生物，其中A、D和B如本文所定义，以及公式I化合物作为raf-kinase抑制剂的用途，公式I化合物用于制造药物组合物的用途，以及通过向患者施用该药物组合物的治疗方法。
• In vivo engineered cereblon protein
  申请人：Vividion Therapeutics, Inc.

  公开号：US10781239B2

  公开（公告）日：2020-09-22

  Disclosed herein are in vivo engineered cereblon protein and methods of making the same. The in vivo engineered cereblon protein can include a site-specific non-naturally occurring modification at cysteine 287 as set forth in SEQ ID NO:1, or cysteine 286 as set forth in SEQ ID NO:2 or 3, the modification comprising a moiety resulting from an in vivo Michael addition reaction between an exogenous Michael acceptor and the cysteine 287 as set forth in SEQ ID NO:1, or cysteine 286 as set forth in SEQ ID NO:2 or 3.

  本文公开了体内工程化脑龙蛋白及其制造方法。体内工程化脑龙蛋白可包括 SEQ ID NO:1 所列半胱氨酸 287 或 SEQ ID NO:2 或 3 所列半胱氨酸 286 的位点特异性非天然发生修饰，该修饰包括外源迈克尔受体与 SEQ ID NO:1 所列半胱氨酸 287 或 SEQ ID NO:2 或 3 所列半胱氨酸 286 之间的体内迈克尔加成反应产生的分子。
• GLYCINAMIDE DERIVATIVES AS RAF-KINASE INHIBITORS
  申请人：Merck Patent GmbH

  公开号：EP1531817B1

  公开（公告）日：2008-07-30