4-溴-2-(2-羟基-2-丙基)-1,3-噻唑 | 761447-63-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-溴-2-(2-羟基-2-丙基)-1,3-噻唑
• 英文名称: 2-(4-bromo-1,3-thiazol-2-yl)propan-2-ol
• CAS: 761447-63-6
• 化学式: C₆H₈BrNOS
• 分子量: 222.106
• InChiKey: DIYKULIZPAXQQZ-UHFFFAOYSA-N

物化性质

• 沸点：
  272.6±20.0 °C(Predicted)
• 密度：
  1.632±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  61.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934100090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2-(4-Bromothiazole)propan-2-ol
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-(4-Bromothiazole)propan-2-ol
CAS number: 761447-63-6

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C6H8BrNOS
Molecular weight: 222.1

---

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 bromide, sulfur oxides.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-溴-2-(2-羟基-2-丙基)-1,3-噻唑 在 bis-triphenylphosphine-palladium(II) chloride 2,6-二甲基吡啶 、 四丁基氟化铵 、 叔丁基锂 、 三正丁基氢锡 作用下， 以 四氢呋喃 、 乙醚 、 正己烷 、 二氯甲烷 为溶剂， 反应 46.58h， 生成 cystothiazole B
  参考文献：
  名称：

  巯基噻唑A和B的全合成。

  摘要：

  [结构：见正文]描述了抗真菌药胱噻唑A和B的收敛对映选择性合成。该路线的特征在于使用炔丙基二钴六羰基配合物的不对称丁烯化，与未配合的炔丙基缩醛相比，非对映选择性更高。联噻唑片段通过末端（E）-乙烯基锡烷与4-三氟甲酰基取代的噻唑的Stille交叉偶联而与侧链结合。

  DOI：

  10.1021/ol048893d
• 作为产物：
  描述：

  2,4-二溴噻唑 、 丙酮 在 叔丁基锂 作用下， 以 乙醚 、 正己烷 为溶剂， 反应 1.5h， 以64%的产率得到4-溴-2-(2-羟基-2-丙基)-1,3-噻唑
  参考文献：
  名称：

  巯基噻唑A和B的全合成。

  摘要：

  [结构：见正文]描述了抗真菌药胱噻唑A和B的收敛对映选择性合成。该路线的特征在于使用炔丙基二钴六羰基配合物的不对称丁烯化，与未配合的炔丙基缩醛相比，非对映选择性更高。联噻唑片段通过末端（E）-乙烯基锡烷与4-三氟甲酰基取代的噻唑的Stille交叉偶联而与侧链结合。

  DOI：

  10.1021/ol048893d

文献信息

• [EN] INHIBITORS OF JANUS KINASES<br/>[FR] INHIBITEURS DE JANUS KINASES
  申请人：MERCK & CO INC

  公开号：WO2009035575A1

  公开（公告）日：2009-03-19

  The instant invention provides for compounds that inhibit the four known mammalian JAK kinases (JAK1, JAK2, JAK3 and TYK2) and PDK1. The invention also provides for compositions comprising such inhibitory compounds and methods of inhibiting the activity of JAK1, JAK2, JAK3 TYK2 and PDK1 by administering the compound to a patient in need of treatment for myeloproliferative disorders or cancer.

  这项即时发明提供了抑制四种已知哺乳动物JAK激酶（JAK1、JAK2、JAK3和TYK2）和PDK1的化合物。该发明还提供了包含这种抑制性化合物的组合物以及通过向需要治疗骨髓增生性疾病或癌症患者施用该化合物来抑制JAK1、JAK2、JAK3、TYK2和PDK1活性的方法。
• Substituted Biphenyl Derivative
  申请人：Kurata Hitoshi

  公开号：US20070275968A1

  公开（公告）日：2007-11-29

  The present invention relates to a biaryl derivative or a pharmacologically acceptable salt thereof having an excellent collagen-synthesis inhibition activity. A biaryl derivative having a structure represented by the following General Formula (I) or a pharmacologically acceptable salt thereof: wherein R 1 represents a C 6 -C 10 aryl group which is substituted with one to three group(s) each independently selected from the group consisting of a group defined by formula R-L-, a di-(C 1 -C 6 alkyl)amino group, a di-(C 1 -C 6 alkyl)aminosulfonyl group, a hydroxyaminocarbonyl group, and a halogen atom, and so on; R represents a C 1 -C 6 alkyl group, and so on; L represents a sulfonyl group, an aminosulfonyl group, or a sulfonylamino group, and so on; R 2 represents a hydrogen atom, and so on; A represents a group defined by formula (II), (III), or (IV); R 3 represents a C 1 -C 6 alkyl group, and so on; and R 4 represents a C 1 -C 6 alkyl group, and so on.

  本发明涉及一种具有优异的胶原合成抑制活性的双芳基衍生物或其药学上可接受的盐。一种具有以下通式（I）所表示的结构或其药学上可接受的盐的双芳基衍生物：其中，R1代表一个C6-C10芳基基团，该基团被一个或三个独立选择的基团所取代，所述基团由公式R-L-、二（C1-C6烷基）氨基基团、二（C1-C6烷基）氨基磺酰基团、羟胺基甲酰基团、卤素原子等组成；R代表C1-C6烷基基团等；L代表磺酰基、氨基磺酰基或磺酰胺基等基团；R2代表氢原子等；A代表由公式（II）、（III）或（IV）所定义的基团；R3代表C1-C6烷基基团等；R4代表C1-C6烷基基团等。
• INHIBITORS OF JANUS KINASES
  申请人：Siu Tony

  公开号：US20100197634A1

  公开（公告）日：2010-08-05

  The instant invention provides for compounds that inhibit the four known mammalian JAK kinases (JAK1, JAK2, JAK3 and TYK2) and PDK1. The invention also provides for compositions comprising such inhibitory compounds and methods of inhibiting the activity of JAK1, JAK2, JAK3 TYK2 and PDK1 by administering the compound to a patient in need of treatment for myeloproliferative disorders or cancer.

  本发明提供了一种抑制四种已知哺乳动物JAK激酶（JAK1、JAK2、JAK3和TYK2）和PDK1的化合物。本发明还提供了包含这种抑制剂化合物的组合物以及通过向需要治疗骨髓增生性疾病或癌症的患者投药来抑制JAK1、JAK2、JAK3、TYK2和PDK1活性的方法。
• Inhibitors of janus kinases
  申请人：Merck Sharp & Dohme Corp.

  公开号：US08349865B2

  公开（公告）日：2013-01-08

  The instant invention provides for compounds that inhibit the four known mammalian JAK kinases (JAK1, JAK2, JAK3 and TYK2) and PDK1. The invention also provides for compositions comprising such inhibitory compounds and methods of inhibiting the activity of JAK1, JAK2, JAK3 TYK2 and PDK1 by administering the compound to a patient in need of treatment for myeloproliferative disorders or cancer.

  本发明提供了抑制四种已知哺乳动物JAK激酶（JAK1、JAK2、JAK3和TYK2）以及PDK1的化合物。本发明还提供了包含这种抑制剂化合物的组合物以及通过向需要治疗骨髓增生性疾病或癌症患者施用该化合物来抑制JAK1、JAK2、JAK3、TYK2和PDK1活性的方法。
• Discovery of quinazoline HPK1 inhibitors with high cellular potency
  作者：Momar Toure、Theresa Johnson、Bin Li、Ralf Schmidt、Hong Ma、Constantin Neagu、Andrea Unzue Lopez、Yanping Wang、Satenig Guler、YuFang Xiao、Renate Henkes、Kevin Ho、Susan Zhang、Chia Lin Chu、Uma Mahesh Gundra、Filippos Porichis、Long Li、Christine Katharina Maurer、Zhizhou Fang、Djordje Musil、Maria DiPoto、Emily Friis、Reinaldo Jones、Christopher Jones、James Cummings、Eugene Chekler、Eva Maria Tanzer、Bayard Huck、Brian Sherer

  DOI：10.1016/j.bmc.2023.117423

  日期：2023.9

  Hematopoietic progenitor kinase 1 (HPK1) is regarded as a highly validated target in pre-clinical immune oncology. HPK1 has been described as regulating multiple critical signaling pathway in both adaptive and innate cells. In support of this role, HPK1 KO T cells show enhanced sensitivity to TCR activation and HPK1 KO mice display enhanced anti-tumor activity. Taken together, inhibition of HPK1 has

  造血祖细胞激酶 1 (HPK1) 被认为是临床前免疫肿瘤学中经过高度验证的靶标。HPK1 被描述为调节适应性细胞和先天细胞中的多个关键信号通路。为了支持这一作用，HPK1 KO T 细胞表现出对 TCR 激活的敏感性增强，并且 HPK1 KO 小鼠表现出增强的抗肿瘤活性。综上所述，抑制 HPK1 有可能诱导增强的抗肿瘤免疫反应。在此，我们描述了从弱 HTS 命中开始发现高效 HPK1 抑制剂。使用基于结构的药物设计，发现HPK1 抑制剂在近端 (pSLP76) 和远端 (IL-2) 生物标志物中表现出优异的细胞个位数纳摩尔效力，同时持续升高 IL-2 细胞因子分泌。