2-(氯甲基)噻唑-4-羧酸乙酯 | 842130-48-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-(氯甲基)噻唑-4-羧酸乙酯
• 中文别名: 2-(氯甲基)-1,3-噻唑-4-甲酸乙酯；2-氯甲基-1,3-噻唑-4-羧酸乙酯
• 英文名称: ethyl 2-(chloromethyl)thiazole-4-carboxylate
• 英文别名: Ethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
• CAS: 842130-48-7
• 化学式: C₇H₈ClNO₂S
• 分子量: 205.665
• InChiKey: JFAHIGKQDWEJJP-UHFFFAOYSA-N

物化性质

• 沸点：
  277℃
• 密度：
  1.333
• 闪点：
  121℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  67.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934100090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 2-(chloromethyl)-1,3-thiazole-4-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 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CAS number: 842130-48-7

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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: C7H9ClNO2S
Molecular weight: 206.7

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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, sulfur oxides.

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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：

  2-(氯甲基)噻唑-4-羧酸乙酯 在 水 、 N,N-二异丙基乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  含唑类肽模拟物的固相合成和设计的 Zn2+ 类似物的配合

  摘要：

  可以协调过渡金属的肽模拟物作为催化剂、传感器或材料具有多种潜在应用。这里介绍了一种新的模块化拟肽支架，即“唑类肽”。我们报告了包括恶唑或噻唑官能化骨架的三聚 N 取代寡酰胺的 11 个实例的固相合成方法。制备的产品包含多种官能团，包括金属配位三联吡啶基团。模块化合成方法可以为特定应用准备类似物。为了突出这种新型合成支架的潜在用途，制备并研究了用三联吡啶残基功能化的三聚唑类肽。特征2:1配体：观察到这种三联吡啶官能化唑类肽在水溶液中与 Zn2+ 的金属结合。这些研究将唑类肽作为一类有用的仿生分子，以供进一步研究和应用。

  DOI：

  10.3390/molecules23051035
• 作为产物：
  描述：

  ethyl 2-(dichloromethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成 2-(氯甲基)噻唑-4-羧酸乙酯
  参考文献：
  名称：

  含唑类肽模拟物的固相合成和设计的 Zn2+ 类似物的配合

  摘要：

  可以协调过渡金属的肽模拟物作为催化剂、传感器或材料具有多种潜在应用。这里介绍了一种新的模块化拟肽支架，即“唑类肽”。我们报告了包括恶唑或噻唑官能化骨架的三聚 N 取代寡酰胺的 11 个实例的固相合成方法。制备的产品包含多种官能团，包括金属配位三联吡啶基团。模块化合成方法可以为特定应用准备类似物。为了突出这种新型合成支架的潜在用途，制备并研究了用三联吡啶残基功能化的三聚唑类肽。特征2:1配体：观察到这种三联吡啶官能化唑类肽在水溶液中与 Zn2+ 的金属结合。这些研究将唑类肽作为一类有用的仿生分子，以供进一步研究和应用。

  DOI：

  10.3390/molecules23051035

文献信息

• [EN] HETEROCYCLIC COMPOUNDS AND USE THEREOF<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES ET UTILISATION DE CES COMPOSÉS
  申请人：NATIONAL HEALTH RES INST

  公开号：WO2018132326A1

  公开（公告）日：2018-07-19

  Heterocyclic compounds of Formula (I) shown herein. Also disclosed is a pharmaceutical composition containing one of the heterocyclic compounds. Further disclosed are methods of using one of the heterocyclic compounds for mobilizing hematopoietic stem cells and endothelial progenitor cells into the peripheral circulation, and for treating tissue injury, cancer, inflammatory disease, and autoimmune disease.

  本文所示的式(I)的杂环化合物。还公开了含有其中一种杂环化合物的药物组合物。进一步公开了使用其中一种杂环化合物将造血干细胞和内皮祖细胞转移到外周循环，并用于治疗组织损伤、癌症、炎症性疾病和自身免疫疾病的方法。
• Development of a practical and scalable route for the preparation of the deacetoxytubuvaline (dTuv) fragment of pretubulysin and analogs
  作者：Margherita Brindisi、Samuele Maramai、Alessandro Grillo、Simone Brogi、Stefania Butini、Ettore Novellino、Giuseppe Campiani、Sandra Gemma

  DOI：10.1016/j.tetlet.2016.01.051

  日期：2016.2

  We present herein a novel and convenient route for the scaling-up of the dTuv fragment of pretubulysin. The newly conceived chemical path involves a practical and efficient one-step procedure for the preparation of a key thiazole intermediate, followed by high-yielding Wittig olefination/reduction steps. The optimized route, starting from the inexpensive and non-toxic l-cysteine, encompasses five synthetic

  我们在本文中提出了一种新颖且方便的途径，用于放大前微管溶素的dTuv片段。新构想的化学路线涉及制备关键噻唑中间体的实用而有效的一步步骤，然后进行高产率的维蒂希烯化/还原步骤。从廉价且无毒的l-半胱氨酸开始的优化路线包括五个合成步骤和仅两次色谱纯化，因此显示了大幅提高的总收率。所提出方法的多功能性也为探索带有不同杂环部分的前微管溶素衍生物提供了新的提示。
• Synthesis of Colibactin Pyrrolidono[3,4-<i>d</i>]pyridones via Regioselective C(sp³)–H Activation
  作者：Agron Ilazi、Bin Huang、Valery de Almeida Campos、Karl Gademann

  DOI：10.1021/acs.orglett.0c02385

  日期：2020.9.4

  structures featuring a doubly conjugated 1,6-Michael acceptor system is reported. We investigated and implemented a highly selective Pd-catalyzed C(sp3)–H activation reaction as a key step and further functionalized the pyridone core. Evaluating the role of this structural unit of relevance to colibactin, we found that this structure displayed a high degree of stability toward both acidic conditions and nucleophiles

  报道了与假定的具有双重共轭的1，6-迈克尔受体系统的遗传毒性大肠菌素结构有关的吡咯烷酮[3,4- d ]吡啶酮的合成。我们研究并实施了高度选择性的Pd催化的C（sp 3）–H活化反应作为关键步骤，并进一步使吡啶酮核心功能化。评估此结构单元与大肠菌素相关的作用，我们发现该结构对酸性条件和亲核试剂均显示出高度的稳定性。
• FAP 저해제로서의 피롤리딘 유도체 및 이를 포함하는 약학적 조성물
  申请人：Boryung Corporation 주식회사 보령(119980015994) Corp. No ▼ 110111-0012560BRN ▼208-81-00281

  公开号：KR20200115934A

  公开（公告）日：2020-10-08

  본 발명은 FAP 저해제로서 하기 화학식 X로 나타내는, 피롤리딘 유도체 또는 그의 약학적으로 허용되는 염을 포함한다. [화학식 X]

  本发明涉及一种FAP抑制剂，包括用化学式X表示的吡啶衍生物或其药学上可接受的盐。 [化学式 X]
• [EN] 1-(4-UREIDOBENZOYL)PIPERAZINE DERIVATIVES<br/>[FR] DÉRIVÉS DE 1-(4-URÉIDOBENZOYL)PIPÉRAZINE
  申请人：ORGANON NV

  公开号：WO2010025179A1

  公开（公告）日：2010-03-04

  The present invention relates to 1-(4-ureidobenzoyl)piperazine derivatives having the general Formula I (We bring to your attention that formula I is not provided on this electronic version as it is provided in the abstract of the paper copy) Wherein R1 is (C1-8)alkyl, (C3-8)cycloalkyl or (C3-8)cycloalkyl(C1-3)alkyl, each of which may be substituted by hydroxy, cyano or halogen; R2 represents 1 or 2 optional halogens; R3 is (C1-6)alkyl, (C3-6)cycloalkyl or (C3-6)cycloalkyl(C1-3)alkyl, each of which may be substituted by one or more halogens; A represents a heteroaryl ring system comprising 1-3 heteroatoms selected from N, O and S, which ring system is 5-or 6-membered when X is C, and 5-membered when X is N; n is 1 or 2; or a pharmaceutically acceptable salt thereof; to pharmaceutical compositions comprising the same, and to the use of a these 1-(4-ureidobenzoyl)piperazine derivatives for the manufacture of a medicament for treating or preventing atherosclerosis and related disorders associated with cholesterol and bile acids transport and metabolism.

  本发明涉及具有一般式I的1-(4-脲基苯甲酰基)哌嗪衍生物（我们提醒您，由于在纸质副本的摘要中提供了公式I，因此在此电子版本中未提供公式I）。其中R1为（C1-8）烷基，（C3-8）环烷基或（C3-8）环烷基（C1-3）烷基，每种基团可能被羟基、氰基或卤素取代；R2代表1个或2个可选的卤素；R3为（C1-6）烷基，（C3-6）环烷基或（C3-6）环烷基（C1-3）烷基，每种基团可能被一个或多个卤素取代；A代表含有1-3个来自N、O和S的杂原子的杂芳基环系统，当X为C时，该环系统为5或6元环，当X为N时，为5元环；n为1或2；或其药学上可接受的盐；以及包含这些化合物的药物组合物，以及将这些1-(4-脲基苯甲酰基)哌嗪衍生物用于制造用于治疗或预防动脉粥样硬化及与胆固醇和胆酸转运和代谢相关的疾病的药物。