5-溴-2-氯异烟酸 | 886365-31-7

• 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-2-氯异烟酸
• 中文别名: 2-氯-5-溴异烟酸
• 英文名称: 5-bromo-2-chloroisonicotinic acid
• 英文别名: 5-bromo-2-chloropyridine-4-carboxylic acid
• CAS: 886365-31-7
• 化学式: C₆H₃BrClNO₂
• mdl: MFCD07375114
• 分子量: 236.452
• InChiKey: YRPRNBZLQPBYDS-UHFFFAOYSA-N

物化性质

• 沸点：
  419.3±45.0 °C(Predicted)
• 密度：
  1.917±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2-chloroisonicotinic acid
Synonyms: 5-Bromo-2-chloropyridine-4-carboxylic acid; 5-bromo-2-chloro-4-pyridinecarboxylic acid

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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-2-chloroisonicotinic acid
CAS number: 886365-31-7

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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: C6H3BrClNO2
Molecular weight: 236.5

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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, 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

制备方法与用途

5-溴-2-氯异烟酸是多种药物合成的起始原料，尤其是许多吡啶化合物的重要中间体。

上下游信息

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  5-溴-2-氯异烟酸甲酯	methyl 5-bromo-2-chloroisonicotinate	886365-28-2	C7H5BrClNO2	250.479
  2-氯-5-溴异烟酸乙酯	ethyl 5-bromo-2-chloropyridine-4-carboxylate	1214346-11-8	C8H7BrClNO2	264.506
  5-溴-2-氯-4-吡啶甲醇	(5-bromo-2-chloropyridin-4-yl)methanol	1211531-97-3	C6H5BrClNO	222.469
  ——	(5-bromo-2-chloropyridin-4-yl)methyl methanesulfonate	——	C7H7BrClNO3S	300.56
  ——	5-bromo-2-chloro-4-((3,5-dichlorophenoxy)methyl)pyridine	——	C12H7BrCl3NO	367.457
  5-溴-4-(溴甲基)-2-氯吡啶	5-bromo-4-(bromomethyl)-2-chloropyridine	778611-65-7	C6H4Br2ClN	285.365
  ——	5-bromo-2-chloro-4-((3,4-dichlorophenoxy)methyl)pyridine	——	C12H7BrCl3NO	367.457
  ——	5-bromo-N-tert-butyl-2-chloroisonicotinamide	——	C10H12BrClN2O	291.575

反应信息

• 作为反应物：
  描述：

  5-溴-2-氯异烟酸 在 锂硼氢 、 氯化亚砜 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 8.0h， 生成 5-溴-2-氯-4-吡啶甲醇
  参考文献：
  名称：

  构象约束的酰基磺酰胺类异构体的设计：N -（[1,2,4]三唑并[4,3 - a ]吡啶-3-基）甲烷-磺酰胺类化合物作为强效和选择性h Na V 1.7抑制剂的治疗鉴定疼痛

  摘要：

  钠通道Na V 1.7已经成为治疗疼痛的有前途的靶点，这是基于其在伤害感受中作用的强大遗传学验证。近年来，已经报道了许多芳基和酰基磺酰胺作为N​​a V 1.7的有效抑制剂，与心脏同工型Na V 1.5相比具有很高的选择性。在此，我们报道了一系列新的N -（[1,2,4]三唑并[4,3 - a ]吡啶-3-基）甲磺酰胺作为选择性Na V的发现。1.7抑制剂。从酰基磺酰胺的晶体结构开始，我们合理地认为，形成稠合杂环的环化将改善物理化学性质，特别是亲脂性。我们的设计策略集中于优化Na V 1.7的效价和人体代谢稳定性。铅化合物10，13（GNE-131），和25显示出优异的效力，良好的体外代谢稳定性，和低体内在小鼠，大鼠，和狗的间隙。化合物13在诱导性疼痛的转基因小鼠模型中也显示出优异的功效。

  DOI：

  10.1021/acs.jmedchem.7b01826

文献信息

• [EN] INHIBITORS OF MUTANT FORMS OF EGFR<br/>[FR] INHIBITEURS DE FORMES MUTANTES DE L'EGFR
  申请人：BLUEPRINT MEDICINES CORP

  公开号：WO2021133809A1

  公开（公告）日：2021-07-01

  The present disclosure provides a compound represented by structural formula (I) : or a pharmaceutically acceptable salt thereof useful for treating a cancer.

  本公开提供了一种由结构公式（I）表示的化合物：或其药用可接受的盐，用于治疗癌症。
• [EN] SOS1 INHIBITORS<br/>[FR] INHIBITEURS DE SOS1
  申请人：MIRATI THERAPEUTICS INC

  公开号：WO2021127429A1

  公开（公告）日：2021-06-24

  The present invention relates to compounds that inhibit Son of sevenless homolog 1 (SOS1) activity. In particular, the present invention relates to compounds, pharmaceutical compositions and methods of use, such as methods of treating cancer using the compounds and pharmaceutical compositions of the present invention.

  本发明涉及抑制七无子同源物1（SOS1）活性的化合物。具体而言，本发明涉及化合物、药物组合物和使用方法，例如使用本发明的化合物和药物组合物治疗癌症的方法。
• [EN] CHROMENOPYRIDINE DERIVATIVES AS PHOSPHATIDYLINOSITOL PHOSPHATE KINASE INHIBITORS<br/>[FR] DÉRIVÉS DE CHROMÉNOPYRIDINE UTILISÉS EN TANT QU'INHIBITEURS DE LA PHOSPHATIDYLINOSITOL PHOSPHATE KINASE
  申请人：PETRA PHARMA CORP

  公开号：WO2019126730A1

  公开（公告）日：2019-06-27

  The invention relates to inhibitors of PI5P4K inhibitors useful in the treatment of cancers, neurodegenerative diseases, inflammatory disorders, and metabolic diseases, having the Formula (I); where A1, A2, G, R1, R2, R3, R4, and W are described herein.

  这项发明涉及PI5P4K抑制剂，用于治疗癌症、神经退行性疾病、炎症性疾病和代谢性疾病，具有以下式（I）；其中A1、A2、G、R1、R2、R3、R4和W如本文所述。
• [EN] ANTIDIABETIC TRICYCLIC COMPOUNDS<br/>[FR] COMPOSÉS TRICYCLIQUES ANTIDIABÉTIQUES
  申请人：MERCK SHARP & DOHME

  公开号：WO2015051725A1

  公开（公告）日：2015-04-16

  Novel compounds of the structural formula (I), and the pharmaceutically acceptable salts thereof, are agonists of G-protein coupled receptor 40 (GPR40) and may be useful in the treatment, prevention and suppression of diseases mediated by the G-protein-coupled receptor 40. The compounds of the present invention may be useful in the treatment of Type 2 diabetes mellitus, and of conditions that are often associated with this disease, including obesity and lipid disorders, such as mixed or diabetic dyslipidemia, hyperlipidemia, hypercholesterolemia, and hypertriglyceridemia.

  结构式（I）的新化合物及其药用盐是G蛋白偶联受体40（GPR40）的激动剂，可能在治疗、预防和抑制由G蛋白偶联受体40介导的疾病方面有用。本发明的化合物可能在治疗2型糖尿病以及通常与该疾病相关的疾病，包括肥胖和脂质紊乱，如混合型或糖尿病性脂质代谢异常、高脂血症、高胆固醇血症和高甘油三酯血症方面有用。
• [EN] THIADIAZOLYL DERIVATIVES AS DNA POLYMERASE THETA INHIBITORS<br/>[FR] DÉRIVÉS DE THIADIAZOLYLE COMME INHIBITEURS DE L'ADN POLYMÉRASE THÊTA
  申请人：IDEAYA BIOSCIENCES INC

  公开号：WO2020243459A1

  公开（公告）日：2020-12-03

  Disclosed herein are certain thiadiazolyl derivatives Formula (I): that inhibit DNA Polymerase Theta (Polθ) activity, in particular inhibit Polθ activity by inhibiting ATP dependent helicase domain activity of Polθ. Also, disclosed are pharmaceutical compositions comprising such compounds and methods of treating and/or preventing diseases treatable by inhibition of Polθ such as cancer, including homologous recombination (HR) deficient cancers.

  本文披露了某些噻二唑基衍生物 Formula (I)：它们通过抑制 DNA 聚合酶 Θ（Polθ）活性来抑制 Polθ 活性，特别是通过抑制 Polθ 的 ATP 依赖螺旋酶结构域活性来抑制 Polθ 活性。此外，还披露了包括这些化合物的药物组合物以及治疗和/或预防通过抑制 Polθ 而可治疗的疾病的方法，如癌症，包括同源重组（HR）缺陷癌症。