5-溴-N-叔丁基烟酰胺 | 342013-78-9

• 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-N-叔丁基烟酰胺
• 英文名称: 5-bromo-N-(tert-butyl)nicotinamide
• 英文别名: 5-Bromo-N-tert-butylnicotinamide；5-bromo-N-tert-butylpyridine-3-carboxamide
• CAS: 342013-78-9
• 化学式: C₁₀H₁₃BrN₂O
• mdl: MFCD01788373
• 分子量: 257.13
• InChiKey: CRMXRQOKTUVZLZ-UHFFFAOYSA-N

物化性质

• 熔点：
  121-122

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  42
• 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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-N-tert-butylnicotinamide
Synonyms: N-tert-butyl 5-bromopyridine-3-carboxamide

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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: 5-Bromo-N-tert-butylnicotinamide
CAS number: 342013-78-9

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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.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C10H13BrN2O
Molecular weight: 257.1

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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-N-叔丁基烟酰胺 在 2,2,6,6-tetramethylpiperidinyl-lithium 、 重水 作用下， 以 四氢呋喃 为溶剂， 反应 0.25h， 以91%的产率得到5-bromo-4-deuterio-N-(tert-butyl)nicotinamide
  参考文献：
  名称：

  3-溴-5-（4,4'-二甲基）恶唑啉基吡啶的不寻常的空间控制区域选择性锂化。直接获得高度取代的烟酸衍生物。

  摘要：

  [结构：见正文]据报道，被保护为仲酰胺或叔酰胺的5-溴烟酸以及（4,4'-二甲基）恶唑啉被酰胺化锂。观察到使用LTMP与LDA的3-溴-5-（4,4'-二甲基）恶唑啉基吡啶的不寻常的C-2和C-4区域选择性锂化，为取代烟酸支架提供了一条新途径。该方法学被用于合成新的C-4和C-6芳基化的5-溴烟酸。

  DOI：

  10.1021/ol062556i
• 作为产物：
  描述：

  5-溴烟酸 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 5-溴-N-叔丁基烟酰胺
  参考文献：
  名称：

  3-溴-5-（4,4'-二甲基）恶唑啉基吡啶的不寻常的空间控制区域选择性锂化。直接获得高度取代的烟酸衍生物。

  摘要：

  [结构：见正文]据报道，被保护为仲酰胺或叔酰胺的5-溴烟酸以及（4,4'-二甲基）恶唑啉被酰胺化锂。观察到使用LTMP与LDA的3-溴-5-（4,4'-二甲基）恶唑啉基吡啶的不寻常的C-2和C-4区域选择性锂化，为取代烟酸支架提供了一条新途径。该方法学被用于合成新的C-4和C-6芳基化的5-溴烟酸。

  DOI：

  10.1021/ol062556i

文献信息

• [EN] QUINAZOLINONE DERIVATIVES AS ANTIVIRAL AGENTS<br/>[FR] DÉRIVÉS DE QUINAZOLINONE EN TANT QU'AGENTS ANTIVIRAUX
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2012087938A1

  公开（公告）日：2012-06-28

  Provided are compounds and pharmaceutically acceptable salts thereof, their pharmaceutical compositions, their methods of preparation, and their use for treating viral infections mediated by a member of the Flaviviridae family of viruses such as hepatitis C virus (HCV).

  提供了化合物及其药用盐，它们的药物组合物，它们的制备方法，以及它们用于治疗由黄病毒科（Flaviviridae）家族成员介导的病毒感染，如丙型肝炎病毒（HCV）的用途。
• Substituted pyrazole compounds useful as soluble epoxide hyrolase inhibitors
  申请人：Fleck Roman Wolfgang

  公开号：US20090227588A1

  公开（公告）日：2009-09-10

  Disclosed are compounds active against soluble epoxide hydrolase (sEH), compositions thereof and methods of using and making same.

  本发明涉及对可溶性环氧水解酶（sEH）活性的化合物，其组成物和使用和制备它们的方法。
• AMINO TRIAZOLES AS PI3K INHIBITORS
  申请人：Ramsden Nigel

  公开号：US20110021497A1

  公开（公告）日：2011-01-27

  The invention relates to compounds of formula (I) wherein X, T 1 and R 1 to R 3 have the meaning as cited in the description and the claims. Said compounds are useful as protein kinase inhibitors, especially inhibitors of PI3K, for the treatment or prophylaxis of immunological, inflammatory, autoimmune, or allergic disorders. The invention also relates to pharmaceutical compositions including said compounds, the preparation of such compounds as well as the production of and use as medicaments.

  本发明涉及式(I)的化合物，其中X、T1和R1至R3具有所述说明书和权利要求中所述的含义。所述化合物可用作蛋白激酶抑制剂，特别是PI3K的抑制剂，用于治疗或预防免疫、炎症、自身免疫或过敏性疾病。本发明还涉及包括所述化合物的制药组合物，以及制备此类化合物以及作为药物的生产和使用。
• [EN] AMINO TRIAZOLES AS PI3K INHIBITORS<br/>[FR] AMINOTRIAZOLES COMME INHIBITEURS DE P13K
  申请人：CELLZOME LTD

  公开号：WO2009068482A8

  公开（公告）日：2010-07-29
• US8865699B2
  申请人：——

  公开号：US8865699B2

  公开（公告）日：2014-10-21