N,N-二乙基-4-溴-3-甲氧基苯甲酰胺 | 889676-36-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N,N-二乙基-4-溴-3-甲氧基苯甲酰胺
• 英文名称: 4-bromo-N,N-diethyl-3-methoxybenzamide
• CAS: 889676-36-2
• 化学式: C₁₂H₁₆BrNO₂
• 分子量: 286.169
• InChiKey: NWNLRFDXNWIDEK-UHFFFAOYSA-N

物化性质

• 熔点：
  68-70
• 沸点：
  392.3±32.0 °C(Predicted)
• 密度：
  1.313±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: N,N-Diethyl 4-bromo-3-methoxybenzamide
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: N,N-Diethyl 4-bromo-3-methoxybenzamide
CAS number: 889676-36-2

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C12H16BrNO2
Molecular weight: 286.2

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N,N-二乙基-4-溴-3-甲氧基苯甲酰胺 在 N-溴酞亚胺 、 tetraethylammonium [18F]fluoride 、 chloro(2-dicyclohexylphosphino-2′,4′,6′-triisopropyl-1,1′-biphenyl)[2-(2′-amino-1,1′-biphenyl)]palladium(II) 、 caesium carbonate 、 四乙基碳酸氢铵 作用下， 以 氯苯 、 甲苯 、 乙腈 为溶剂， 反应 14.33h， 生成 [¹⁸F]-difluoromethyl analepticon
  参考文献：
  名称：

  由芳基（拟）卤化物合成 18F-二氟甲基芳烃

  摘要：

  报道了用于放射性药物发现的从[ 18 F]氟化物合成[ 18 F]二氟甲基芳烃的通用方法。该方法实用、操作简单，可耐受多种官能团，并且能够标记各种芳烃和杂芳烃，放射化学产率（RCY，未衰变校正）为 10% 至 60%。18 F-氟化前体很容易由芳基氯、芳基溴化物、碘化物和三氟甲磺酸酯制备。合成了七种18 F-二氟甲基芳烃药物类似物和放射性药物，包括开瑞坦、氟西汀（百忧解）和 [ 18 F]DAA1106，以显示该方法在 PET 放射性药物设计中的应用潜力。

  DOI：

  10.1002/anie.201604106
• 作为产物：
  描述：

  4-溴-3-甲氧基苯甲酸 、 N,N'-羰基二咪唑 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以85%的产率得到N,N-二乙基-4-溴-3-甲氧基苯甲酰胺
  参考文献：
  名称：

  由芳基（拟）卤化物合成 18F-二氟甲基芳烃

  摘要：

  报道了用于放射性药物发现的从[ 18 F]氟化物合成[ 18 F]二氟甲基芳烃的通用方法。该方法实用、操作简单，可耐受多种官能团，并且能够标记各种芳烃和杂芳烃，放射化学产率（RCY，未衰变校正）为 10% 至 60%。18 F-氟化前体很容易由芳基氯、芳基溴化物、碘化物和三氟甲磺酸酯制备。合成了七种18 F-二氟甲基芳烃药物类似物和放射性药物，包括开瑞坦、氟西汀（百忧解）和 [ 18 F]DAA1106，以显示该方法在 PET 放射性药物设计中的应用潜力。

  DOI：

  10.1002/anie.201604106

文献信息

• [EN] TRIAZOLOPYRIDINES<br/>[FR] TRIAZOLOPYRIDINES
  申请人：BAYER IP GMBH

  公开号：WO2012143329A1

  公开（公告）日：2012-10-26

  The present invention relates to triazolopyridine compounds of general formula (I) : in which R1, R2, R3, R4, and R5 are as given in the description and in the claims, to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds, to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, as well as to intermediate compounds useful in the preparation of said compounds.

  本发明涉及一般式（I）的三唑吡啶化合物，其中R1、R2、R3、R4和R5如描述和权利要求中所述，涉及制备该化合物的方法，包括该化合物的药物组合物和组合物，用于制造治疗或预防疾病的药物组合物的用途，以及用于制备该化合物的中间化合物。
• 含二氟甲基的化合物及其制备方法
  申请人：中国科学院上海有机化学研究所

  公开号：CN105085129B

  公开（公告）日：2017-08-29

  本发明公开了含二氟甲基的化合物及其制备方法。本发明提供了一种含二氟甲基的化合物RCF2H的制备方法，包括以下步骤：惰性气体保护下，在有机溶剂中，钯催化剂、配体和碱存在的条件下，将化合物RX与三甲基二氟甲基硅进行偶联反应，得到含二氟甲基的化合物RCF2H。本发明的二氟甲基化反应可以实现和芳基碘、芳基溴以及天然产物(例如雌酮或维生素E)等多种芳基卤代物实现二氟甲基化，该类反应条件温和，原料廉价易得、反应转化率高、基团兼容性好，具有很好的市场应用前景。RX+TMSCF2H→RCF2H。
• [EN] SUBSTITUTED TRIAZOLOPYRIDINES<br/>[FR] TRIAZOLOPYRIDINES SUBSTITUÉES
  申请人：BAYER PHARMA AG

  公开号：WO2014195274A1

  公开（公告）日：2014-12-11

  The present invention relates to substituted triazolopyridine compounds of general formula (I); in which R1, R2, R3, R4, and R5 are as given in the description and in the claims, to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds, to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, as well as to intermediate compounds useful in the preparation of said compounds.

  本发明涉及一般式(I)的取代三唑吡啶化合物；其中R1、R2、R3、R4和R5如描述和权利要求中所述，以及制备所述化合物的方法，包括含有所述化合物的药物组合物和组合物，用于制造用于治疗或预防疾病的药物组合物的所述化合物的用途，以及在制备所述化合物中有用的中间体化合物。
• TRIAZOLOPYRIDINES
  申请人：Schulze Volker

  公开号：US20140120087A1

  公开（公告）日：2014-05-01

  The present invention relates to triazolopyridine compounds of general formula (I): in which R 1 , R 2 , R 3 , R 4 , and R 5 are as given in the description and in the claims, to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds, to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, as well as to intermediate compounds useful in the preparation of said compounds.

  本发明涉及通式（I）的三唑吡啶化合物，其中R1、R2、R3、R4和R5如描述和权利要求中所给出，以制备所述化合物的方法，包括包含所述化合物的药物组合物和组合物，以及用于制造用于治疗或预防疾病的药物组合物的所述化合物的用途，以及用于制备所述化合物的中间体化合物。
• SUBSTITUTED TRIAZOLOPYRIDINES
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：EP3004092B1

  公开（公告）日：2017-03-22