5-溴-2-氟苯甲酸甲酯 | 57381-59-6

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 5-溴-2-氟苯甲酸甲酯
• 中文别名: 2-氯-5-氟氰苯
• 英文名称: methyl 5-bromo-2-fluorobenzoate
• 英文别名: 5-bromo-2-fluorobenzoic acid methyl ester；methyl 2-fluoro-5-bromobenzoate
• CAS: 57381-59-6
• 化学式: C₈H₆BrFO₂
• mdl: MFCD06203710
• 分子量: 233.037
• InChiKey: DXOPSTSVRPCTOS-UHFFFAOYSA-N

物化性质

• 沸点：
  254.0±25.0 °C(Predicted)
• 密度：
  1.577±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 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：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Methyl 5-bromo-2-fluorobenzoate
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: Methyl 5-bromo-2-fluorobenzoate
CAS number: 57381-59-6

---

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.
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.

---

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: C8H6BrFO2
Molecular weight: 233.0

---

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.

---

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：

  5-溴-2-氟苯甲酸甲酯 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以89%的产率得到5-溴-1H-吲唑-3-醇
  参考文献：
  名称：

  [EN] COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS
  [FR] COMPOSÉS UTILISABLES POUR LE TRAITEMENT DE TROUBLES INFLAMMATOIRES

  摘要：

  本发明涉及式(I)的化合物：（化学式应按照纸质摘要中的形式插入在此处）（I）或其药用可接受的盐、溶剂合物或异构体，可用于治疗由MMPs、ADAMs、TACE、聚集素酶、TNF-或其组合介导的疾病或症状。

  公开号：

  WO2010054279A1
• 作为产物：
  描述：

  邻氟苯甲酸 在 potassium bromate 、 硫酸 作用下， 以 水 为溶剂， 反应 4.0h， 生成 5-溴-2-氟苯甲酸甲酯
  参考文献：
  名称：

  [EN] TRIAZOLONES DERIVATIVES FOR USE IN THE TREATMENT, AMELIORATION OR PREVENTION OF A VIRAL DISEASE
  [FR] DÉRIVÉS DE TRIAZOLONES POUR UTILISATION DANS LE TRAITEMENT, LE SOULAGEMENT OU LA PRÉVENTION D'UNE MALADIE VIRALE

  摘要：

  本发明涉及具有一般式（I）的化合物，可选地以药用可接受的盐、溶剂合物、多晶形态、前药、互变异构体、拉克米特、共药、共晶、对映体或二对映体或其混合物的形式存在，该化合物在治疗、缓解或预防病毒性疾病方面具有用途。此外，还披露了具体的联合疗法。

  公开号：

  WO2017046318A1

文献信息

• [EN] COMPOUNDS AND COMPOSITIONS FOR USE IN TREATING SKIN DISORDERS<br/>[FR] COMPOSÉS ET COMPOSITIONS POUR LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES CUTANÉS
  申请人：KAMARI PHARMA LTD

  公开号：WO2021154966A1

  公开（公告）日：2021-08-05

  Provided herein is a compound of formula (XXXII) or a pharmaceutically acceptable salt, solvate, hydrate, stereoisomer thereof or a physiologically functional derivative thereof, wherein R1, R2, R3, G, A, E, n, p, and q are defined herein. Also provided herein are compositions comprising a compound of formula (XXXII), and methods of using a compound of formula (XXXII), e.g., in the treatment or prevention of skin disorders.

  提供了一种公式（XXXII）的化合物或药用可接受的盐、溶剂化物、水合物、立体异构体或生理功能衍生物，其中R1、R2、R3、G、A、E、n、p和q在此定义。此外，还提供了包含公式（XXXII）化合物的组合物，以及使用公式（XXXII）化合物的方法，例如，在治疗或预防皮肤病中的应用。
• [EN] PYRAZOLOQUINAZOLINONE ANTITUMOR AGENTS<br/>[FR] AGENTS ANTITUMORAUX À BASE DE PYRAZOLOQUINAZOLINONE
  申请人：KAPOOR TARUN M

  公开号：WO2018213712A1

  公开（公告）日：2018-11-22

  Compounds of formula: (I) (II) are useful as antitumor agents. In these compounds, R10 is (a) (C1-C10) hydrocarbyl, (C1-C10)halohydrocarbyl, (C1-C6)hydroxyalkyl, or (III) or R10 is (b), (IV) in which Q and A are linkers and Ar is optionally substituted monocyclic or bicyclic aryl or heteroaryl.

  公式 (I) (II) 的化合物作为抗肿瘤剂是有用的。在这些化合物中，R10 是 (a) (C1-C10) 烃基，(C1-C10) 卤代烃基，(C1-C6) 羟基烷基，或 (III) 或 R10 是 (b), (IV) 其中 Q 和 A 是连接基团，Ar 是可选地取代的单环或双环芳基或杂芳基。
• Inhibitors of CYP 17
  申请人：BOCK Mark G.

  公开号：US20100331326A1

  公开（公告）日：2010-12-30

  The present invention provides compounds of Formula (I) and (II), or a pharmaceutically acceptable salts thereof, where R 53 , R 54 , p, q, and n are as defined herein. The compounds of the present invention have been found to be useful as 17α-hydroxylase/C 17,20 -lyase inhibitors.

  本发明提供了式(I)和(II)的化合物，或其药用可接受的盐， 其中R 53 ，R 54 ，p，q和n如本文所述定义。本发明的化合物被发现作为17α-羟化酶/C 17,20 -裂解酶抑制剂是有用的。
• [EN] IMIDAZOLIDINONE DERIVATIVES AS INHIBITORS OF PERK<br/>[FR] DÉRIVÉS D'IMIDAZOLIDINONE COMME INHIBITEURS DE PERK
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO 2) LTD

  公开号：WO2017046739A1

  公开（公告）日：2017-03-23

  The invention is directed to substituted imidazolidinone derivatives. Specifically, the invention is directed to compounds according to Formula I (I) wherein R1, R2, R3, R4, R5, R6, R7, X, Y1, Y2 and Z are defined herein. The compounds of the invention are inhibitors of PERK and can be useful in the treatment of cancer, pre-cancerous syndromes, as Alzheimer's disease, neuropathic pain, spinal cord injury, traumatic brain injury, ischemic stroke, stroke, Parkinson disease, diabetes, metabolic syndrome, metabolic disorders, Huntington's disease, Creutzfeldt-Jakob Disease, fatal familial insomnia, Gerstmann-Sträussler-Scheinker syndrome, and related prion diseases, amyotrophic lateral sclerosis, progressive supranuclear palsy, myocardial infarction, cardiovascular disease, inflammation, organ fibrosis, chronic and acute diseases of the liver, fatty liver disease, liver steatosis, liver fibrosis, chronic and acute diseases of the lung, lung fibrosis, chronic and acute diseases of the kidney, kidney fibrosis, chronic traumatic encephalopathy (CTE), neurodegeneration, dementias, frontotemporal dementias, tauopathies, Pick's disease, Neimann-Pick's disease, amyloidosis, cognitive impairment, atherosclerosis, ocular diseases, arrhythmias, in organ transplantation and in the transportation of organs for transplantation. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting PERK activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  这项发明涉及取代咪唑烷酮衍生物。具体而言，该发明涉及根据式I（I）中R1、R2、R3、R4、R5、R6、R7、X、Y1、Y2和Z所定义的化合物。该发明的化合物是PERK的抑制剂，可用于治疗癌症、癌前综合征、阿尔茨海默病、神经病性疼痛、脊髓损伤、创伤性脑损伤、缺血性中风、中风、帕金森病、糖尿病、代谢综合征、代谢紊乱、亨廷顿病、克雅氏病、致命性家族性失眠、格斯特曼-施特劳斯勒-谢因克症候群及相关朊蛋白病、肌萎缩侧索硬化、进行性核上性麻痹、心肌梗死、心血管疾病、炎症、器官纤维化、肝脏慢性和急性疾病、脂肪肝病、肝脂肪变性、肝纤维化、肺部慢性和急性疾病、肺纤维化、肾脏慢性和急性疾病、肾脏纤维化、慢性创伤性脑病（CTE）、神经退行性疾病、痴呆症、额颞叶痴呆症、tau蛋白病、皮克氏病、尼曼-皮克氏病、淀粉样变性、认知障碍、动脉粥样硬化、眼部疾病、心律失常、器官移植以及器官移植用途中的运输。因此，该发明进一步涉及包含该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包含该发明化合物的药物组合物抑制PERK活性和治疗相关疾病的方法。
• PYRIDAZINONES AS PARP7 INHIBITORS
  申请人：Ribon Therapeutics Inc.

  公开号：US20190330194A1

  公开（公告）日：2019-10-31

  The present invention relates to pyridazinones and related compounds which are inhibitors of PARP7 and are useful in the treatment of cancer.

  本发明涉及吡啶并嗪酮和相关化合物，它们是PARP7的抑制剂，并且在癌症治疗中很有用。