4-溴-2-氟苯甲酸叔丁酯 | 889858-12-2

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 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: 4-溴-2-氟苯甲酸叔丁酯
• 中文别名: 2-氟-4-溴苯甲酸叔；2-氟-4-溴苯甲酸叔丁酯；叔丁基2-溴-4-氟苯
• 英文名称: tert-butyl 4-bromo-2-fluorobenzoate
• 英文别名: 4-bromo-2-fluoro-benzoic acid tert-butyl ester
• CAS: 889858-12-2
• 化学式: C₁₁H₁₂BrFO₂
• 分子量: 275.117
• InChiKey: ZPGZHSAOCVWZMR-UHFFFAOYSA-N

物化性质

• 沸点：
  305.7±27.0 °C(Predicted)
• 密度：
  1.394±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P210,P261,P305+P351+P338
• 危险性描述：
  H227,H302,H315,H319,H335,H412
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Tert-butyl 4-bromo-2-fluorobenzoate
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: Tert-butyl 4-bromo-2-fluorobenzoate
CAS number: 889858-12-2

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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: C11H12BrFO2
Molecular weight: 275.1

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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, hydrogen fluoride, 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：

  4-溴-2-氟苯甲酸叔丁酯 在 4-二甲氨基吡啶 、 tris-(dibenzylideneacetone)dipalladium(0) 、 [(4-(N,N-二甲氨基)苯基]二叔丁基膦 、 potassium tert-butylate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 2-甲基四氢呋喃 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 22.0h， 生成 维特克拉
  参考文献：
  名称：

  Venetoclax（一种一流的BCL-2选择性抑制剂）的收敛大规模合成方法的开发。

  摘要：

  描述了一种新的合成路线的工艺开发，该路线导致了venetoclax（1：Venclexta中的活性药物成分（API））的高效，稳健的合成工艺。重新设计的合成设有Buchwald-Hartwig偶联反应来构建芯酯23C通过连接两个关键构建块（以会聚方式4C和26），然后，接着的一个独特有效皂化反应器23c产生的使用无水氢氧化原位到获得2。最后，倒数第二个核心酸2与磺酰胺3的偶联提供了药物1始终如一的高质量。还将详细讨论关键的Pd催化的C–N交叉耦合的挑战和解决方案。改进的合成技术克服了许多最初的扩大规模挑战，并以3,3-二甲基二环己酮（6）的46％的总收率实现，是第一代路线总收率的两倍多。成功实施了新工艺，以生产面积纯度大于99％的1。

  DOI：

  10.1021/acs.joc.8b02750
• 作为产物：
  描述：

  4-溴-2-氟苯甲酸 在 草酰氯 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 4-溴-2-氟苯甲酸叔丁酯
  参考文献：
  名称：

  化学工程多孔分子涂层作为活性氧物质发生器和储层，用于长效自清洁纺织品

  摘要：

  制备了一系列可溶液加工的结晶多孔材料，并将其用作纺织品涂层，在吸收日光后自发地将空气中吸收的氧气转化为活性氧 (ROS)，并在黑暗条件下长期储存 ROS。这项工作为进一步开发自清洁纺织品涂层铺平了道路，用于在日光和无光条件下快速灭活高传染性病原菌。

  DOI：

  10.1002/anie.202115956
• 作为试剂：
  描述：

  4-溴-2-氟苯甲酸 在 异丁烯 、 碳酸氢钠 、 水 、 乙酸乙酯 、 Brine 、 Sodium sulfate-III 、 4-溴-2-氟苯甲酸叔丁酯 作用下， 以 1,4-二氧六环 、 硫酸 为溶剂， 反应 19.0h， 生成 4-溴-2-氟苯甲酸叔丁酯
  参考文献：
  名称：

  AMINOHETEROARYL BENZAMIDES AS KINASE INHIBITORS

  摘要：

  本发明提供了公式(I)的化合物或其盐；以及这些化合物的治疗用途。本发明还提供了包含这些化合物的制药组合物，以及包含这些化合物和治疗协同剂的组合物。

  公开号：

  US20150126490A1

文献信息

• [EN] HORMONE RECEPTOR MODULATORS FOR TREATING METABOLIC MUTAGENIC AND FIBROTIC CONDITIONS AND DISORDERS<br/>[FR] MODULATEURS DU RÉCEPTEUR HORMONAL POUR LE TRAITEMENT D'ÉTATS ET DE TROUBLES MÉTABOLIQUES MUTAGÈNES ET FIBROTIQUES
  申请人：ARDELYX INC

  公开号：WO2019055808A1

  公开（公告）日：2019-03-21

  The invention relates to activators of FXR useful in the treatment of autoimmune disorders, liver disease, intestinal disease, kidney disease, cancer, and other diseases in which FXR plays a role, having the Formula (I): wherein L1, A, X1, X2, Y1, Y2, Y3, Y4, R1, R2, and R3 are described herein.

  这项发明涉及FXR的激活剂，可用于治疗自身免疫性疾病、肝病、肠道疾病、肾脏疾病、癌症以及FXR发挥作用的其他疾病，其化学式为（I）：其中L1、A、X1、X2、Y1、Y2、Y3、Y4、R1、R2和R3如本文所述。
• Solid dispersions containing an apoptosis-inducing agent
  申请人：AbbVie Inc.

  公开号：US10213433B2

  公开（公告）日：2019-02-26

  A pro-apoptotic solid dispersion comprises, in essentially non-crystalline form, a Bcl-2 family protein inhibitory compound of Formula I as defined herein, dispersed in a solid matrix that comprises (a) a pharmaceutically acceptable water-soluble polymeric carrier and (b) a pharmaceutically acceptable surfactant. A process for preparing such a solid dispersion comprises dissolving the compound, the polymeric carrier and the surfactant in a suitable solvent, and removing the solvent to provide a solid matrix comprising the polymeric carrier and the surfactant and having the compound dispersed in essentially non-crystalline form therein. The solid dispersion is suitable for oral administration to a subject in need thereof for treatment of a disease characterized by overexpression of one or more anti-apoptotic Bcl-2 family proteins, for example cancer.

  一种促凋亡的固体分散体包括本文所定义的具有本文所述的化学式I的Bcl-2家族蛋白抑制化合物，以基本非晶态形式分散在包括（a）药学上可接受的水溶性聚合物载体和（b）药学上可接受的表面活性剂的固体基质中。制备这种固体分散体的方法包括在合适的溶剂中溶解化合物、聚合物载体和表面活性剂，并去除溶剂以提供包括聚合物载体和表面活性剂并在其中以基本非晶态形式分散有化合物的固体基质。这种固体分散体适用于口服给予需要治疗由一个或多个抗凋亡Bcl-2家族蛋白过度表达所特征的疾病的受试者，例如癌症。
• HSP90 INHIBITING INDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING SAME AND USE THEREOF
  申请人：Bertin Luc

  公开号：US20120010241A1

  公开（公告）日：2012-01-12

  The invention relates to novel products having formula (I), wherein: R4 represents H, CH3, CH2CH3, CF3, F, Cl, Br, I; Het represents a heterocycle optionally substituted by one or more R1 or R′1 radicals selected from H, halogen, CF3, nitro, cyano, alkyl, hydroxy, mercapto, amino, alkylamino, dialkylamino, alkoxy, phenylalkoxy, alkylthio, carboxy that is free or sterified with an alkyl radical, carboxamide, CO—NH(alkyl), CON(alkyl)2, NH—CO-alkyl, sulfonamide, NH—SO2-alkyl, S(O)2-NHalkyl, S(O2)-N(alkyl)2, all of the alkyl, alkoxy and alkylthio radicals being optionally substituted; R being selected from the group comprising (A′), (B), (C), (D) and (F), wherein W1, W2, W3 represent independently CH or N, X represents O, S, NR2, C(O), S(O) or S(O)2; V represents H, Hal, —O—R2 or —NH—R2 with R2 representing H, alkyl, cycloalkyl or heterocycloalkyl, optionally substituted; said products being in all isomer forms, as well as the salts and intended for use as drugs.

  本发明涉及具有公式(I)的新产品，其中：R4代表H，CH3，CH2CH3，CF3，F，Cl，Br，I；Het代表一个杂环，可选地由一个或多个R1或R'1自由基取代，这些自由基选自H，卤素，CF3，硝基，腈基，烷基，羟基，巯基，氨基，烷基氨基，二烷基氨基，烷氧基，苯基烷氧基，烷基硫醚，游离或与烷基自由基酯化的羧基，羧酰胺，CO—NH(烷基)，CON(烷基)2，NH—CO-烷基，磺酰胺，NH—SO2-烷基，S(O)2-NH烷基，S(O2)-N(烷基)2，所有烷基，烷氧基和烷基硫醚自由基都是可选取代的；R选自包括(A′)，(B)，(C)，(D)和(F)的组，其中W1，W2，W3独立代表CH或N，X代表O，S，NR2，C(O)，S(O)或S(O)2；V代表H，Hal，—O—R2或—NH—R2，R2代表H，烷基，环烷基或杂环烷基，可选取代；所述产品为所有异构体形式，以及盐，用于作为药物使用。
• [EN] HORMONE RECEPTOR MODULATORS FOR TREATING METABOLIC CONDITIONS AND DISORDERS<br/>[FR] MODULATEURS DU RÉCEPTEUR HORMONAL POUR LE TRAITEMENT D'ÉTATS ET DE TROUBLES MÉTABOLIQUES
  申请人：ARDELYX INC

  公开号：WO2018039386A1

  公开（公告）日：2018-03-01

  The invention relates to activators of FXR useful in the treatment of autoimmune disorders, liver disease, intestinal disease, kidney disease, cancer, and other diseases in which FXR plays a role, having the Formula (I): (I), wherein L1, A, X1, X2, R1, R2, and R3 are described herein.

  这项发明涉及FXR的激活剂，可用于治疗自身免疫性疾病、肝病、肠道疾病、肾脏疾病、癌症以及FXR在其中发挥作用的其他疾病，其化学式为(I)：(I)，其中L1、A、X1、X2、R1、R2和R3如本文所述。
• Aminoheteroaryl benzamides as kinase inhibitors
  申请人：Bagdanoff Jeffrey T.

  公开号：US09242996B2

  公开（公告）日：2016-01-26

  The present invention provides a compound of Formula (I) or a salt thereof; and therapeutic uses of these compounds. The present invention further provides pharmaceutical compositions comprising these compounds, and compositions comprising these compounds with a therapeutic co-agent.

  本发明提供了化合物的化合物（I）或其盐； 以及这些化合物的治疗用途。本发明还提供了包含这些化合物的药物组合物，以及包含这些化合物与治疗辅助剂的组合物。