4-溴-3-甲基苯甲酸乙酯 | 160313-69-9

• 物质功能分类: 生物 - 细胞培养 - 添加剂
• 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-3-甲基苯甲酸乙酯
• 中文别名: 4-溴-3-甲基-苯甲酸乙酸
• 英文名称: ethyl 4-bromo-3-methylbenzoate
• 英文别名: ethyl 3-methyl-4-bromobenzoate
• CAS: 160313-69-9
• 化学式: C₁₀H₁₁BrO₂
• 分子量: 243.1
• InChiKey: GIGDAWLJINYIFV-UHFFFAOYSA-N

物化性质

• 沸点：
  275°C(lit.)
• 密度：
  1.378±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 4-bromo-3-methylbenzoate
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: Ethyl 4-bromo-3-methylbenzoate
CAS number: 160313-69-9

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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.
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: C10H11BrO2
Molecular weight: 243.1

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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 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-3-甲基苯甲酸乙酯 在 N-溴代丁二酰亚胺(NBS) 、 lithium aluminium tetrahydride 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 反应 16.92h， 生成 1-溴-4-(溴甲基)-2-甲苯
  参考文献：
  名称：

  [EN] COMPOSITION AND METHODS OF USE OF NOVEL PHENYLALANINE SMALL ORGANIC COMPOUNDS TO DIRECTLY MODULATE PCSK9 PROTEIN ACTIVITY
  [FR] COMPOSITION ET PROCÉDÉS D'UTILISATION DE NOUVEAUX PETITS COMPOSÉS ORGANIQUES DE PHÉNYLALANINE POUR MODULER DIRECTEMENT L'ACTIVITÉ DE LA PROTÉINE PCSK9

  摘要：

  这项发明涉及PCSK9生物学领域以及小有机化合物作为调节PCSK9生物活性的配方和使用方法。具体来说，该发明提供了能够通过改变蛋白质PCSK9的构象来调节低密度脂蛋白的循环水平的小有机化合物组合。将这些小有机化合物配体与PCSK9结合会改变蛋白质的构象，改变PCSK9与内源性低密度脂蛋白受体之间的相互作用，可能导致循环LDL胆固醇水平降低或增加。高LDL胆固醇水平与心脏疾病风险增加相关。低LDL胆固醇水平在其他情况下可能会有问题，比如肝功能障碍；因此，开发能够提高LDL水平的小有机化合物配体也具有实用性。

  公开号：

  WO2017034994A1
• 作为产物：
  描述：

  乙醇 、 3-甲基-4-溴苯甲酸 在 硫酸 作用下， 以 甲苯 为溶剂， 反应 1.0h， 以80%的产率得到4-溴-3-甲基苯甲酸乙酯
  参考文献：
  名称：

  球形双卟啉的合成：一种在孤立的环境中接受两个催化金属离子的配体

  摘要：

  已经设计了一个球形双卟啉（双封端的四联共界面二聚四苯基卟啉，1），设计用作模拟超氧化物歧化酶和过氧化氢酶组合酶活性的一类催化剂的配体。2-（2'-锂代-5'-的C-烷基化叔-butyldimethylsiloxy甲基）苯基-1,3-二氧戊环（d）与四溴化6，从二环〔2,2,2〕辛-7-烯通过5个步骤，将-2,3,5,6-四羧酸二酐得到68％的收率的关键中间体四烷基化化合物3a。到替代路线3四醇的，O-烷基化4用的脂族卤化物5，也经过测试。四个受保护的羟基向溴取代基的转化对于卟啉2的制备至关重要。因此，制备四苄基溴化物24b，然后在三氟化硼醚化物的存在下用吡咯处理，然后进行DDQ氧化，得到封端的卟啉2。两个分子的联接2以形成球状卟啉1在稀DMF溶液中进行，使用0.8当量的2- trimethylsilylethane磺酰胺（H 2 NSO 2 CH 2 CH 2的Si（CH 3）3，SES-NH

  DOI：

  10.1016/s0040-4020(01)89277-2

文献信息

• N-acylsulfonamide apoptosis promoters
  申请人：——

  公开号：US20020055631A1

  公开（公告）日：2002-05-09

  N-Benzoyl arylsulfonamides having the formula 1 are BCL-Xl inhibitors and are useful for promoting apoptosis. Also disclosed are BCL-Xl inhibiting compositions and methods of promoting apoptosis in a mammal.

  N-苯甲酰芳基磺胺酰胺具有以下化学式，是BCL-Xl抑制剂，有助于促进细胞凋亡。还公开了BCL-Xl抑制组合物和在哺乳动物中促进细胞凋亡的方法。
• N-Acylsulfonamide apoptosis promoters
  申请人：——

  公开号：US20020086887A1

  公开（公告）日：2002-07-04

  N-Benzoyl arylsulfonamides having the formula 1 Are BCL-X1 inhibitors and are useful for promoting apoptosis. Also disclosed are BCL-X1 inhibiting compositions and methods of promoting apoptosis in a mammal.

  N-苯甲酰芳基磺胺酰胺具有以下化学式，是BCL-X1抑制剂，有助于促进细胞凋亡。还公开了BCL-X1抑制组合物和在哺乳动物中促进细胞凋亡的方法。
• N,N-DISUBSTITUTED AMINOALKYLBIPHENYL ANTAGONISTS OF PROSTAGLANDIN D2 RECEPTORS
  申请人：HUTCHINSON John Howard

  公开号：US20090197959A1

  公开（公告）日：2009-08-06

  Described herein are compounds that are antagonists of PGD 2 receptors. Also described are pharmaceutical compositions that include the compounds described herein, and methods of using such antagonists of PGD 2 receptors, alone or in combination with other compounds, for treating respiratory, cardiovascular, and other PGD 2 -dependent or PGD 2 -mediated conditions or diseases.

  本发明描述了PGD2受体的拮抗剂化合物。同时，还描述了包含本发明所述化合物的药物组合物，以及使用这些PGD2受体拮抗剂的方法，单独使用或与其他化合物联合使用，用于治疗呼吸系统、心血管系统以及其它依赖或由PGD2介导的条件或疾病。
• AMINO ALCOHOL DERIVATIVE, MEDICINAL COMPOSITION CONTAINING THE SAME, AND USE OF THESE
  申请人：Kissei Pharmaceutical Co., Ltd.

  公开号：EP1679304A1

  公开（公告）日：2006-07-12

  The present invention provides compounds represented by general formula (I): a prodrug thereof, or pharmaceutical acceptable salts thereof, wherein R1 is hydrogen or lower alkyl; each of R2 and R3 is independently hydrogen or lower alkyl; each of R4, R5 and R6 is independently hydrogen, halogen, lower alkyl or lower alkoxy; R7 is hydrogen or lower alkyl; R8 is hydrogen, halogen, lower alkyl, lower alkoxy, etc; R9 is -COR10, -A1-COR10, -O-A2-COR10, etc; Ar is optionally substituted phenyl or heteroaryl; and A is a bond, -OCH2-, etc, which exhibit potent and selective β3-adrenoceptor stimulating activities. The present invention also provides pharmaceutical compositions containing said compound, and uses thereof.

  本发明提供了由通式（I）表示的化合物： 其前药，或其药用可接受的盐，其中R1是氢或较低的烷基；R2和R3中的每一个独立地是氢或较低的烷基；R4、R5和R6中的每一个独立地是氢、卤素、较低的烷基或较低的烷氧基；R7是氢或较低的烷基；R8是氢、卤素、较低的烷基、较低的烷氧基等；R9是-COR10、-A1-COR10、-O-A2-COR10等；Ar是可选择地取代的苯基或杂环芳基；A是键，-OCH2-等，具有强效和选择性的β3-肾上腺素受体刺激活性。本发明还提供了含有所述化合物的药物组合物，以及其用途。
• 血管紧张素II受体及内皮素受体双重拮抗剂
  申请人：上海拓界生物医药科技有限公司

  公开号：CN112876424A

  公开（公告）日：2021-06-01

  本公开涉及血管紧张素II受体及内皮素受体双重拮抗剂。具体而言，本公开提供了式I所示化合物及其制备方法。该化合物可用于治疗高血压或肾病等疾病。