2-溴异烟酰肼 | 29849-15-8

• 物质功能分类: 有机原料 - 肼或胲的有机衍生物
• 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: 2-溴异烟酰肼
• 英文名称: 2-bromoisonicotinic acid hydrazide
• 英文别名: 2-bromopyridine-4-carbohydrazide；2-bromo-isonicotinic acid hydrazide；2-Brom-isonicotinsaeure-hydrazid；2-Brom-isonicotinsaeurehydrazid；2-Bromoisonicotinohydrazide
• CAS: 29849-15-8
• 化学式: C₆H₆BrN₃O
• mdl: MFCD04039856
• 分子量: 216.037
• InChiKey: MVSAMJDHWXHUNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 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：
  68
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromoisonicotinohydrazide
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: 2-Bromoisonicotinohydrazide
CAS number: 29849-15-8

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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, refrigerated.
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: C6H6BrN3O
Molecular weight: 216.0

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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：

  2-溴异烟酰肼 在 四(三苯基膦)钯 、 3-氨基丙基三乙氧基硅烷 、 碘 、 sodium carbonate 、 potassium carbonate 作用下， 以 甲醇 、 乙醇 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 2-(3-fluorophenyl)-5-(2-(4-(trifluoromethyl)phenyl)pyridin-4-yl)-1,3,4-oxadiazole
  参考文献：
  名称：

  Discovery of PIM-1 kinase inhibitors based on the 2,5-disubstituted 1,3,4-oxadiazole scaffold against prostate cancer: Design, synthesis, in vitro and in vivo cytotoxicity investigation

  摘要：

  DOI：

  10.1016/j.ejmech.2023.115220
• 作为产物：
  描述：

  2-溴-4-吡啶羧酸 在 hydrazine hydrate 、 硫酸 作用下， 以 乙醇 为溶剂， 反应 11.0h， 生成 2-溴异烟酰肼
  参考文献：
  名称：

  一种托吡司他的制备方法

  摘要：

  本发明是一种托吡司他的制备方法，属于医药化工领域，以2‑溴‑4‑吡啶羧酸为起始原料，甲醇为溶剂，同时又为反应物，浓硫酸作为催化剂，进行酯化反应，得到2‑溴‑4‑吡啶羧酸甲酯；2‑溴‑4‑吡啶羧酸甲酯与水合肼在无水乙醇中，得到2‑溴‑4‑吡啶甲酰肼；2‑溴‑4‑吡啶甲酰肼与4‑氰基吡啶在甲醇溶液中，甲醇钠作为催化剂，缩合关环得到2‑溴‑4‑[(5‑吡啶‑4‑基）‑1H‑[1,2,4]三唑‑3‑基]‑吡啶，然后在催化剂、碱与配体存在下，进行氰基化反应，得到托吡司他，本发明选用安全价廉的氰基来源，避免使用剧毒的氰基化试剂，减少环境危害，产品收率高纯度好，适合工业化大量生产。

  公开号：

  CN115850244A

文献信息

• [EN] NOVEL COMPOUNDS FOR THE DIAGNOSIS, TREATMENT AND PREVENTION OF DISEASES ASSOCIATED WITH THE AGGREGATION OF ALPHA-SYNUCLEIN<br/>[FR] NOUVEAUX COMPOSÉS POUR LE DIAGNOSTIC, LE TRAITEMENT ET LA PRÉVENTION DE MALADIES ASSOCIÉES À L'AGRÉGATION DE L'ALPHA-SYNUCLÉINE
  申请人：MODAG GMBH

  公开号：WO2021099518A1

  公开（公告）日：2021-05-27

  The present invention relates to compounds represented by general formula (la), (lb), (lla) or(llb). These compounds are suitable for imaging alpha-synuclein and for diagnosing diseases which are associated with the aggregation of alpha-synuclein. The compounds are also useful for treating and preventing diseases which are associated with the aggregation of alpha-synuclein.

  本发明涉及由通式(la)、(lb)、(lla)或(llb)表示的化合物。这些化合物适用于成像α-突触核蛋白和诊断与α-突触核蛋白聚集相关的疾病。这些化合物还适用于治疗和预防与α-突触核蛋白聚集相关的疾病。
• From indole to pyrrole, furan, thiophene and pyridine: Search for novel small molecule inhibitors of bacterial transcription initiation complex formation
  作者：Oscar Thach、Marcin Mielczarek、Cong Ma、Samuel K. Kutty、Xiao Yang、David StC. Black、Renate Griffith、Peter J. Lewis、Naresh Kumar

  DOI：10.1016/j.bmc.2016.01.040

  日期：2016.3

  molecules capable of inhibiting transcription initiation in bacteria has resulted in the synthesis of N,N′-disubstituted hydrazines and imine-carbohydrazides comprised of indole, pyridine, pyrrole, furan and thiophene using the respective trichloroacetyl derivatives, carbohydrazides and aldehydes. Replacement of the indole moiety by smaller heterocycles linked by CONHNC linkers afforded a broad variety

  寻找能够抑制细菌中转录起始的小分子已导致使用各自的三氯乙酰基衍生物，碳酰肼和醛合成了N，N'-二取代的肼和亚胺-碳酰肼，它们由吲哚，吡啶，吡咯，呋喃和噻吩组成。由较小的杂环由连接的吲哚部分的代用CO NH Ñ Ç接头得到各种各样有效地靶向RNA聚合酶化合物的σ 70 / σ甲相互作用如通过ELISA测定和表现出增加的生长的抑制大肠杆菌相比枯草芽孢杆菌在培养中。通过分子建模和结构-活性关系（SAR）研究，确定了抗菌活性所需的合成转录起始抑制剂的结构特征。
• 5-Aryl-1,3,4-oxadiazol-2-amines Decorated with Long Alkyl and Their Analogues: Synthesis, Acetyl- and Butyrylcholinesterase Inhibition and Docking Study
  作者：Václav Pflégr、Šárka Štěpánková、Katarína Svrčková、Markéta Švarcová、Jarmila Vinšová、Martin Krátký

  DOI：10.3390/ph15040400

  日期：——

  p-toluenesulfonyl chloride and triethylamine in 41–100% yields. Thiadiazole isostere was also synthesized. The derivatives were screened for inhibition of AChE and BChE using Ellman’s spectrophotometric method. The compounds showed a moderate dual inhibition with IC50 values of 12.8–99.2 for AChE and from 53.1 µM for BChE. All the heterocycles were more efficient inhibitors of AChE. The most potent inhibitor

  2,5-二取代 1,3,4-恶二唑是药物化学中特殊的多功能支架，具有多种生物活性。乙酰基 (AChE) 和丁酰胆碱酯酶 (BChE) 抑制剂用于例如治疗痴呆和重症肌无力。5-Aryl-1,3,4-oxadiazoles 装饰有十二烷基通过氮、硫或直接连接到该杂环上，已被设计为 AChE 和 BChE 的潜在抑制剂。它们由市售或内部制备的酰肼通过与异氰酸十二烷基酯反应形成肼-1-甲酰胺2（产率 67-98%）然后使用p环化制备-甲苯磺酰氯和三乙胺，产率为 41-100%。还合成了噻二唑等排体。使用 Ellman 分光光度法筛选衍生物对 AChE 和 BChE 的抑制作用。这些化合物显示出中等的双重抑制作用，AChE 的 IC 50值为 12.8–99.2，BChE 的 IC 50 值为 53.1 µM。所有杂环都是更有效的 AChE 抑制剂。对最有效的抑制剂N -dodecyl-5-(pyridin-4-yl)-1
• Fused triazole agonists of the APJ receptor
  申请人：AMGEN INC.

  公开号：US11149040B2

  公开（公告）日：2021-10-19

  Compounds of Formula I, pharmaceutically acceptable salts thereof, tautomers thereof, pharmaceutically acceptable salts of the tautomers, or mixtures thereof are agonists of the APJ Receptor and may have use in treating cardiovascular and other conditions. Compounds of Formula (I) have the following structure: where the definitions of the variables are provided herein.

  式 I 的化合物、其药学上可接受的盐、其同系物、同系物的药学上可接受的盐或其混合物是 APJ 受体的激动剂，可用于治疗心血管疾病和其他疾病。式（I）化合物具有如下结构： 其中变量的定义在本文中提供。
• Chemotherapy of Experimental Tuberculosis. VIII. The Synthesis of Acid Hydrazides, their Derivatives and Related Compounds^1,2
  作者：Harry L. Yale、Kathryn Losee、Joseph Martins、Mary Holsing、Frances M. Perry、Jack Bernstein

  DOI：10.1021/ja01104a046

  日期：1953.4