6-溴烟酰胺 | 889676-37-3

• 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: 6-溴烟酰胺
• 中文别名: 6-溴烟酰氨
• 英文名称: 6-bromopyridine-3-carboxamide
• 英文别名: 6-bromonicotinamide
• CAS: 889676-37-3
• 化学式: C₆H₅BrN₂O
• 分子量: 201.023
• InChiKey: SNMZXTXZEQGKBG-UHFFFAOYSA-N

物化性质

• 熔点：
  238-240
• 沸点：
  352.4±27.0 °C(Predicted)
• 密度：
  1.710±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  56
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  保持冷静

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-Bromonicotinamide
Synonyms: 2-Bromo-5-pyridinecarboxamide

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H319: Causes serious eye irritation
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 6-Bromonicotinamide
CAS number: 889676-37-3

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels.

---

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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H5BrN2O
Molecular weight: 201.0

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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：

  6-溴烟酰胺 在 盐酸 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 sodium carbonate 、 三氟乙酸 作用下， 以 乙二醇二甲醚 、 乙醚 、 二氯甲烷 、 水 为溶剂， 反应 0.33h， 生成 5′-(7-azabicyclo[2.2.1]hept-2-yl)-2′-fluoro-2,3′-bipyridine-5-carboxamide dihydrochoride
  参考文献：
  名称：

  2'-氟-（氨基甲酰基吡啶基）deschloroepibatatin的类似物的合成，烟碱乙酰胆碱结合，体内和体外药理特性。

  摘要：

  在这项研究中，我们报告了2'-氟-（氨基甲酰基吡啶基）deschloroepibatbatidine类似物（5、6a，b和7a，b）的合成，nAChR的体外和体内药理特性，它们是我们的铅结构Epibatidine的类似物。在体外功能测定中，所有类似物均对α4β2* -nAChRs具有亚纳摩尔的结合亲和力，并且均为α4β2-nAChRs的有效拮抗剂。相对于α3β4-和α7-nAChR，类似物6a，b对α4β2-也具有高度选择性。出乎意料的是，相对于标准nAChR拮抗剂（例如DHβE），在小鼠甩尾试验中，所有类似物都是尼古丁诱导的抗伤害感受的特效拮抗剂。2'-氟-（4-氨基甲酰基-3-吡啶基）deschloroepitabidine（6a）具有吸引人的特性组合，包括亚纳摩尔结合亲和力（Ki = 0.07 nM），在功能分析（IC50 = 0.46μM）中对α4β2-nAChRs的亚微摩尔抑制，

  DOI：

  10.1021/acschemneuro.6b00107
• 作为产物：
  描述：

  6-溴烟酸 在 ammonium hydroxide 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以88%的产率得到6-溴烟酰胺
  参考文献：
  名称：

  P2Y14受体杂环拮抗剂的结构指导修饰。

  摘要：

  P2Y14受体（P2Y14R）通过激活嗜中性粒细胞的运动来介导炎症活动，但已知的拮抗剂种类却很少。我们已经研究了3-（4-苯基-1 H-1,2,3-三唑-1-基）-5-（芳基）苯甲酸拮抗剂支架的结构-活性关系，并通过对接和分子动力学来辅助（ MD）在P2Y14R同源性模型上进行仿真。使用高吞吐量MD Python环境的计算管道指导了模拟设计。候选物的选择基于配体-蛋白质的形状和互补性以及配体-蛋白质相互作用随时间的持久性。与噻吩有利地取代5-苯基和在5-芳族和烷基氨基之间插入3-亚甲基间隔基的预测在很大程度上与实验结果一致。核心苯环上的关键羧酸酯基团被四唑取代或5-芳基基团的截短降低了亲和力。使用荧光测定法，最有效的拮抗剂是伯3-氨基丙基同类物20（MRS4458）和苯基对甲酰胺30（MRS4478）。

  DOI：

  10.1021/acs.jmedchem.8b00168

文献信息

• 1,1,1-TRIFLUORO-3-HYDROXYPROPAN-2-YL CARBAMATE DERIVATIVES AS MAGL INHIBITORS
  申请人：PFIZER INC.

  公开号：US20180208607A1

  公开（公告）日：2018-07-26

  The present invention provides, in part, compounds of Formula I: and pharmaceutically acceptable salts thereof; processes for the preparation of; intermediates used in the preparation of; and compositions containing such compounds or salts, and their uses for treating MAGL-mediated diseases and disorders including, e.g., pain, an inflammatory disorder, depression, anxiety, Alzheimer's disease, a metabolic disorder, stroke, or cancer.

  本发明在一定程度上提供了Formula I的化合物： 及其药用盐；制备方法；制备中使用的中间体；以及含有这些化合物或盐的组合物，以及它们用于治疗MAGL介导的疾病和紊乱，包括但不限于疼痛、炎症性紊乱、抑郁症、焦虑症、阿尔茨海默病、代谢紊乱、中风或癌症。
• Novel 2-Heteroaryl Substituted Benzothiophenes and Benzofuranes 709
  申请人：Arzel Erwan

  公开号：US20080221149A1

  公开（公告）日：2008-09-11

  The present invention relates to novel 2-heteroaryl substituted benzothiophene and benzofuran derivatives, precursors thereof, and therapeutic uses of such compounds, having the structural formula (Ia) below: and to their pharmaceutically acceptable salt, compositions and methods of use. Furthermore, the invention relates to novel 2-heteroaryl substituted benzothiophene and benzofuran derivatives that are suitable for imaging amyloid deposits in living patients, their compositions, methods of use and processes to make such compounds. More specifically, the present invention relates to a method of imaging amyloid deposits in brain in vivo to allow antemortem diagnosis of Alzheimer's disease as well as measureing clinical efficacy of Alzheimer's disease therapeutic agents.

  本发明涉及新型2-杂环芳基取代苯并噻吩和苯并呋喃衍生物，其前体以及这些化合物的治疗用途，具有如下结构式(Ia)： 以及它们的药用盐、组合物和使用方法。此外，本发明涉及适用于在活体患者中成像淀粉样沉积物的新型2-杂环芳基取代苯并噻吩和苯并呋喃衍生物，它们的组合物、使用方法以及制备这类化合物的过程。更具体地，本发明涉及一种在体内成像脑部淀粉样沉积物的方法，以允许在死前诊断阿尔茨海默病，并测量阿尔茨海默病治疗药物的临床疗效。
• [EN] FUSED DIHYDROPYRANS AS GPR119 MODULATORS FOR THE TREATMENT OF DIABETES, OBESITY AND RELATED DISEASES<br/>[FR] DIHYDROPYRANNES FONDUS UTILISÉS COMME MODULATEURS DE GPR119 POUR TRAITER LE DIABÈTE, L'OBÉSITÉ ET LES MALADIES ASSOCIÉES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012080476A1

  公开（公告）日：2012-06-21

  The present invention relates to compounds of general formula (I), wherein the groups R1, LP, LQ, X1, X2, X3, Ar and n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及一般式（I）的化合物，其中基团R1、LP、LQ、X1、X2、X3、Ar和n如申请中所定义，具有有价值的药理特性，特别是结合到GPR119受体并调节其活性。
• Compounds, pharmaceutical compositions and uses thereof
  申请人：HIMMELSBACH Frank

  公开号：US20120322784A1

  公开（公告）日：2012-12-20

  The present invention relates to compounds of formula I, wherein the groups R 1 , L P , L Q , X 1 , X 2 , X 3 , Ar and n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及公式I的化合物， 其中R 1 ，LP，LQ，X 1 ，X 2 ，X 3 ，Ar和n的定义如申请中所述，具有有价值的药理特性，特别是结合GPR119受体并调节其活性。
• [EN] AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS<br/>[FR] COMPOSÉS AZAINDAZOLE EN TANT QU'ANTAGONISTES DES RÉCEPTEURS CCR1
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2010036632A1

  公开（公告）日：2010-04-01

  Disclosed are compounds of the formula (I), useful for treating a variety of diseases and disorders that are mediated or sustained through the activity of CCR1 including autoimmune diseases, such as rheumatoid arthritis and multiple sclerosis. Also disclosed are methods of making and methods of using same.

  公开的是化合物的公式（I），用于治疗通过CCR1活性介导或维持的多种疾病和疾病，包括自身免疫性疾病，如风湿性关节炎和多发性硬化症。还公开了制备方法和使用方法。