5-氟异邻苯二甲酸盐二甲酯 | 17449-48-8

• 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-氟异邻苯二甲酸盐二甲酯
• 中文别名: 5-氟间苯二甲酸二甲酯
• 英文名称: dimethyl 5-fluoroisophthalate
• 英文别名: 5-fluoro-isophthalic acid dimethyl ester；5-fluoroisophthalic acid dimethyl ester；5-Fluor-isophthalsaeure-dimethylester；5-Fluor-isophthalsaeuredimethylester；dimethyl 5-fluorobenzene-1,3-dicarboxylate
• CAS: 17449-48-8
• 化学式: C₁₀H₉FO₄
• 分子量: 212.177
• InChiKey: XEOLLJWHFPBAMQ-UHFFFAOYSA-N

物化性质

• 熔点：
  56.5-57 °C
• 沸点：
  288.3±30.0 °C(Predicted)
• 密度：
  1.252±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2917399090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Dimethyl 5-fluoroisophthalate
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: Dimethyl 5-fluoroisophthalate
CAS number: 17449-48-8

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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: C10H9FO4
Molecular weight: 212.2

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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.

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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-氟异邻苯二甲酸盐二甲酯 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 5-氟-1,3-二羟基甲基苯
  参考文献：
  名称：

  Synthesis of [2.2]metacyclophanes

  摘要：

  DOI：

  10.1021/jo01258a095
• 作为产物：
  描述：

  5-氨基间苯二甲酸二甲酯 在 三氟化硼乙醚 、 1-氟-3,3-二甲基-1,2-苯并碘氧杂戊环 作用下， 以 乙醇 、 氯苯 为溶剂， 反应 37.0h， 生成 5-氟异邻苯二甲酸盐二甲酯
  参考文献：
  名称：

  轻度条件下高价碘（III）催化的Balz–Schiemann氟化

  摘要：

  描述了前所未有的高价碘（III）催化的Balz-Schiemann反应。在存在高价碘化合物的情况下，氟化反应会在温和的条件下（25–60°C）进行，并且具有广泛的底物范围和良好的官能团相容性。

  DOI：

  10.1002/anie.201802466

文献信息

• [EN] GPR52 MODULATOR COMPOUNDS<br/>[FR] COMPOSÉS MODULATEURS DE GPR52
  申请人：HEPTARES THERAPEUTICS LTD

  公开号：WO2021090030A1

  公开（公告）日：2021-05-14

  The disclosures herein relate to novel compounds of Formula (1): (1) and salts thereof, wherein R1, Q, X, Y and Z are defined herein, and their use in treating, preventing, ameliorating, controlling or reducing the risk of disorders associated with GPR52 receptors.

  本公开涉及式(1)的新颖化合物： (1)及其盐，其中R1、Q、X、Y和Z的定义如本文中所述，以及它们用于治疗、预防、改善、控制或降低与GPR52受体相关的疾病的风险。
• Peptidomimetic plasmepsin inhibitors with potent anti-malarial activity and selectivity against cathepsin D
  作者：Rimants Zogota、Linda Kinena、Chrislaine Withers-Martinez、Michael J. Blackman、Raitis Bobrovs、Teodors Pantelejevs、Iveta Kanepe-Lapsa、Vita Ozola、Kristaps Jaudzems、Edgars Suna、Aigars Jirgensons

  DOI：10.1016/j.ejmech.2018.11.068

  日期：2019.2

  generate hydroxyethylamine based plasmepsin (Plm) inhibitors exhibiting growth inhibition of the malaria parasite Plasmodium falciparum at nanomolar concentrations. Lead optimization studies were performed with the aim of improving Plm inhibition selectivity versus the related human aspartic protease cathepsin D (Cat D). Optimization studies were performed using Plm IV as a readily accessible model protein

  继抗疟疾药物发现的公开倡议之后，开发了葛兰素史克（GSK）表型筛选命中物，以产生基于羟乙胺的纤溶酶（Plm）抑制剂，该抑制剂在纳摩尔浓度下显示出对疟原虫恶性疟原虫的生长抑制作用。进行了前导优化研究，目的是提高Plm抑制选择性与相关的人类天冬氨酸蛋白酶组织蛋白酶D（Cat D）。使用Plm IV作为易于获取的模型蛋白进行了优化研究，其抑制作用与抗疟活性有关。在Plms和Cat D的序列比对的指导下，诱导选择性的结构基序在羟乙基胺抑制剂的S3和S4子口袋中被取代。这导致有效的抗疟疾药具有高达50倍的Plm IV / Cat D选择性因子。对所选化合物作用机理的更详细研究表明，它们抑制恶性疟原虫的成熟。枯草杆菌蛋白酶样蛋白酶SUB1，并且还抑制寄生虫从红细胞中流出。我们的结果表明，该化合物的抗疟疾活性与SUB1成熟酶纤溶酶亚型Plm X的抑制作用有关。
• Additional heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists
  申请人：Edwards Louise

  公开号：US20050272779A1

  公开（公告）日：2005-12-08

  The present invention relates to new compounds of formula I, to pharmaceutical formulations containing the compounds, and to the use of the compounds in the prevention and/or treatment of mGluR5 receptor-mediated disorders.

  本发明涉及公式I的新化合物，包含该化合物的药物配方，以及利用该化合物预防和/或治疗mGluR5受体介导的疾病的用途。
• [EN] TRICYCLIC DERIVATIVES OR PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF, THEIR PREPARATIONS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] DERIVES TRICYCLIQUES OU SELS PHARMACEUTIQUEMENT ACCEPTABLES DE CES DERIVES, LEURS PREPARATIONS ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT
  申请人：JE IL PHARMACEUTICAL CO LTD

  公开号：WO2004113281A1

  公开（公告）日：2004-12-29

  The present invention relates to tricyclic derivatives or pharmaceutically acceptable salts thereof, their preparations and pharmaceutical compositions containing them. More precisely, the present invention relates to tricyclic derivatives as colchicine derivatives, pharmaceutically acceptable salts thereof, their preparations and pharmaceutical compositions containing them. Tricyclic derivatives of the present invention show very powerful cytotoxicity to cancer cell lines but were much less toxic than colchicine or taxol, confirmed through animal toxicity test. Tricyclic derivatives of the invention also decrease the volume and weight of a tumor and have a strong angiogenesis inhibiting activity in HUVEC cells. Thus, tricyclic derivatives of the present invention can effectively be used as an anticancer agent, anti-proliferation agent and an angiogenesis inhibitor.

  本发明涉及三环衍生物或其药用盐，其制备以及含有它们的药物组合物。更准确地说，本发明涉及三环衍生物作为秋水仙碱衍生物，其药用盐，其制备以及含有它们的药物组合物。本发明的三环衍生物对癌细胞系表现出非常强大的细胞毒性，但比秋水仙碱或紫杉醇毒性要小得多，经动物毒性试验证实。本发明的三环衍生物还可以减小肿瘤的体积和重量，并且在HUVEC细胞中具有强大的抑制血管生成活性。因此，本发明的三环衍生物可以有效地用作抗癌剂、抗增殖剂和血管生成抑制剂。
• 三价碘类化合物在Balz-Schiemann反应中作 为催化剂的应用
  申请人：中国科学院上海有机化学研究所

  公开号：CN108610232B

  公开（公告）日：2021-03-23

  本发明公开了一种如式I和/或II所示的三价碘类化合物在Balz‑Schiemann反应中作为催化剂的应用。本发明使用三价碘类化合物作为Balz‑Schiemann反应中的催化剂，使得Balz‑Schiemann反应在使用热化学方法时，可以在室温或近室温条件下进行，反应条件温合、底物使用范围广、反应时间短、安全、操作简单，产物易分离、原料简单且毒性低等。