5-溴-1-异丙基吡啶-2(1H)-酮 | 851087-08-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 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: 5-溴-1-异丙基吡啶-2(1H)-酮
• 英文名称: 5-bromo-1-isopropylpyridin-2(1H)-one
• 英文别名: 5-bromo-1-isopropylpyridine-2(1H)-one；5-bromo-1-propan-2-ylpyridin-2-one
• CAS: 851087-08-6
• 化学式: C₈H₁₀BrNO
• 分子量: 216.077
• InChiKey: ULPBSLPRYWCIDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-1-isopropylpyridin-2(1H)-one
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: 5-Bromo-1-isopropylpyridin-2(1H)-one
CAS number: 851087-08-6

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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.
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: C8H10BrNO
Molecular weight: 216.1

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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 bromide.

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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：

  5-溴-1-异丙基吡啶-2(1H)-酮 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 盐酸 、 potassium acetate 、 sodium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 19.5h， 生成 5-[5-amino-6-[5-[3-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-isopropylpyridin-2-one
  参考文献：
  名称：

  [EN] COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE
  [FR] COMPOSÉS UTILES COMME INHIBITEURS DE LA KINASE ATR

  摘要：

  本发明涉及可用于作为ATR蛋白激酶抑制剂的吡嗪和吡啶化合物。本发明还涉及包含本发明化合物的药用可接受组合物；使用本发明化合物治疗各种疾病、障碍和状况的方法；制备本发明化合物的方法；制备本发明化合物的中间体；以及使用化合物进行体外应用的方法，例如研究生物和病理现象中的激酶；研究由这类激酶介导的细胞内信号转导途径；以及比较评估新的激酶抑制剂。本发明的化合物具有式I，其中变量如所定义。

  公开号：

  WO2011143426A1
• 作为产物：
  描述：

  2-羟基-5-溴吡啶 、 2-碘代丙烷 在 sodium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以55 %的产率得到5-溴-1-异丙基吡啶-2(1H)-酮
  参考文献：
  名称：

  吡啶酮嘧啶类CDK抑制剂及其制备方法和应用

  摘要：

  本发明公开了一种吡啶酮嘧啶类CDK抑制剂及其制备方法和应用，所述化合物如式（S）所示。本发明的化合物能抑制癌症的恶性增殖，治疗效果好、毒性低，可用于制备治疗癌症或肿瘤相关疾病药物。#imgabs0#

  公开号：

  CN117886801A

文献信息

• CYCLIC INHIBITORS OF 11BETA-HYDROXYSTEROID DEHYDROGENASE 1
  申请人：Renz Martin

  公开号：US20100331320A1

  公开（公告）日：2010-12-30

  This invention relates to novel compounds of the Formula Ik, Im 1 , Im 2 , Im 5 , In 1 , In 2 , In 5 , Io 1 , Io 2 , Io 5 , Ip 1 , Ip 3 , pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof, which are useful for the therapeutic treatment of diseases associated with the modulation or inhibition of 11β-HSD1 in mammals. The invention further relates to pharmaceutical compositions of the novel compounds and methods for their use in the reduction or control of the production of cortisol in a cell or the inhibition of the conversion of cortisone to cortisol in a cell.

  这项发明涉及到Ik、Im1、Im2、Im5、In1、In2、In5、Io1、Io2、Io5、Ip1、Ip3的新化合物，以及其药学上可接受的盐和药物组合物，这些化合物对于治疗与哺乳动物中11β-HSD1的调节或抑制相关的疾病是有用的。该发明还涉及这些新化合物的药物组合物和它们在细胞中减少或控制皮质醇的产生或抑制皮质醇酮转化为皮质醇的方法。
• [EN] COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE<br/>[FR] COMPOSÉS UTILES EN TANT QU'INHIBITEURS DE L'ATR KINASE
  申请人：VERTEX PHARMA

  公开号：WO2011143399A1

  公开（公告）日：2011-11-17

  The present invention relates to pyrazine and pyridine compounds useful as inhibitors of ATR protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising the compounds of this invention; methods of treating various diseases, disorders, and conditions using the compounds of this invention; processes for preparing the compounds of this invention; intermediates for the preparation of the compounds of this invention; and methods of using the compounds in in vitro applications, such as the study of kinases in biological and pathological phenomena; the study of intracellular signal transduction pathways mediated by such kinases; and the comparative evaluation of new kinase inhibitors. The compounds of this invention have formula (I): wherein the variables are as defined herein.

  本发明涉及用作ATR蛋白激酶抑制剂的吡嗪和吡啶化合物。该发明还涉及包括本发明化合物的药学上可接受的组合物；使用本发明化合物治疗各种疾病、紊乱和症状的方法；制备本发明化合物的方法；制备本发明化合物的中间体；以及在体外应用中使用化合物的方法，例如在生物和病理现象中研究激酶、介导这些激酶的细胞内信号传导途径的研究，以及新激酶抑制剂的比较评估。本发明的化合物具有式(I)：其中变量如本文所定义。
• [EN] PYRIDINONE DERIVATIVES AND THEIR USE AS SELECTIVE ALK-2 INHIBITORS<br/>[FR] DÉRIVÉS DE PYRIDINONE ET LEUR UTILISATION EN TANT QU'INHIBITEURS SÉLECTIFS D'ALK-2
  申请人：NOVARTIS AG

  公开号：WO2019102256A1

  公开（公告）日：2019-05-31

  The invention relates to a compound of Formula I or a pharmaceutically acceptable salt thereof, a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  该发明涉及公式I的化合物或其药用可接受盐，以及制造该发明化合物的方法及其治疗用途。本发明还提供了药理活性剂的组合和药物组成。
• [EN] CYCLIC INHIBITORS OF 11ß-HYDROXYSTERIOD DEHYDROGENASE 1<br/>[FR] INHIBITEURS CYCLIQUES DE LA 11?-HYDROXYSTÉROÏDE DÉSHYDROGÉNASE 1
  申请人：VITAE PHARMACEUTICALS INC

  公开号：WO2009017664A1

  公开（公告）日：2009-02-05

  This invention relates to novel compounds of the Formula (I), (Ia), (Ib), (Ic), (Id), (Ie), (If), (Ig), (Ih); (Ii); (Ij), (Ik), (II) pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof, which are useful for the therapeutic treatment of diseases associated with the modulation or inhibition of 11 β-HSD1 in mammals. The invention further relates to pharmaceutical compositions of the novel compounds and methods for their use in the reduction or control of the production of cortisol in a cell or the inhibition of the conversion of cortisone to cortisol in a cell.

  本发明涉及式(I)、(Ia)、(Ib)、(Ic)、(Id)、(Ie)、(If)、(Ig)、(Ih)；(Ii)；(Ij)，(Ik)，(II)的新颖化合物，其药用可接受的盐以及药物组合物，这些化合物对于治疗与调节或抑制哺乳动物中的11β-HSD1相关的疾病是有用的。本发明进一步涉及新颖化合物的药物组合物及其在减少或控制细胞中皮质醇的产生或抑制细胞中将可的松转化为皮质醇的方法。
• [EN] SUBSTITUTED INDOLE COMPOUNDS USEFUL AS INHIBITORS OF TLR7/8/9<br/>[FR] COMPOSÉS INDOLE SUBSTITUÉS UTILES EN TANT QU'INHIBITEURS DE TLR7/8/9
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2019028302A1

  公开（公告）日：2019-02-07

  Disclosed are compounds of Formula (I) or a salt thereof, wherein: Y is Formula (II), or Formula (III); R1, R2, R2a, R2b, R2c, R3, R4,R5, m, and n are defined herein. Also disclosed are methods of using such compounds as inhibitors of signaling through Toll-like receptor 7, or 8, or 9, and pharmaceutical compositions comprising such compounds. These compounds are useful in treating inflammatory and autoimmune diseases.

  揭示了Formula (I)或其盐的化合物，其中：Y为Formula (II)或Formula (III)；R1、R2、R2a、R2b、R2c、R3、R4、R5、m和n在此处有定义。还揭示了使用这些化合物作为信号通过Toll样受体7、8或9的抑制剂的方法，以及包含这些化合物的药物组合物。这些化合物在治疗炎症性和自身免疫性疾病方面是有用的。