2-氟-4-甲酰基苯甲酸甲酯 | 85070-58-2

• 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: 2-氟-4-甲酰基苯甲酸甲酯
• 中文别名: 2-氟-4-醛基苯甲酸甲酯；3-氯-2-氟苯甲溴
• 英文名称: methyl 2-fluoro-4-formylbenzoate
• 英文别名: methyl 4-formyl-2-fluorobenzoate
• CAS: 85070-58-2
• 化学式: C₉H₇FO₃
• 分子量: 182.151
• InChiKey: CFMGPKZYEUOERS-UHFFFAOYSA-N

物化性质

• 沸点：
  292.5±30.0 °C(Predicted)
• 密度：
  1.271±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2918300090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  温度：2-8℃，保持惰性气体氛围。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-fluoro-4-formylbenzoate
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: Methyl 2-fluoro-4-formylbenzoate
CAS number: 85070-58-2

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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, refrigerated.
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: C9H7FO3
Molecular weight: 182.1

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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.

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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：

  2-氟-4-甲酰基苯甲酸甲酯 在 二乙胺基三氟化硫 作用下， 以 二氯甲烷 为溶剂， 以60.6 %的产率得到methyl 4-(difluoromethyl)-2-fluorobenzoate
  参考文献：
  名称：

  [EN] HETEROCYCLIC GLP-1 AGONISTS
  [FR] AGONISTES HÉTÉROCYCLIQUES DE GLP-1

  摘要：

  它一般涉及 GLP-1 激动剂和包含 GLP-1 激动剂的药物组合物，以及治疗与 GLP-1 相关的疾病、紊乱或病症的方法。

  公开号：

  WO2023138684A1
• 作为产物：
  描述：

  2-氟-4-甲基苯甲酸甲酯 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 水 、 silver nitrate 作用下， 以 四氯化碳 、 乙醇 为溶剂， 反应 72.75h， 生成 2-氟-4-甲酰基苯甲酸甲酯
  参考文献：
  名称：

  [EN] PIPERIDINE DERIVATIVES USEFUL AS GPR119 AGONISTS
  [FR] DÉRIVÉS DE LA PIPÉRIDINE UTILISÉS COMME AGONISTES DU RÉCEPTEUR GPR119

  摘要：

  本发明涉及替代哌啶化合物及其药用盐。药物组合物和治疗方法也包括在内。本发明涉及G蛋白偶联受体激动剂。具体而言，本发明涉及对GPR 119的激动剂，适用于治疗糖尿病，特别是2型糖尿病、肥胖、代谢综合征以及相关疾病和病况。

  公开号：

  WO2013062837A1

文献信息

• [EN] PYRIMIDO[5,4-d]PYRIMIDINE DERIVATIVES AS ENT INHIBITORS FOR THE TREATMENT OF CANCERS, AND COMBINATION THEREOF WITH ADENOSINE RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE PYRIMIDO[5,4-D]PYRIMIDINE SERVANT D'INHIBITEURS D'ENT POUR LE TRAITEMENT DE CANCERS, ET LEUR COMBINAISON AVEC DES ANTAGONISTES DU RÉCEPTEUR DE L'ADÉNOSINE
  申请人：ITEOS BELGIUM SA

  公开号：WO2021170797A1

  公开（公告）日：2021-09-02

  The present invention relates to pyrimido[5,4-d]pyrimidine derivatives of formula (I), including pharmaceutically acceptable salts and solvates thereof. Compounds of the invention are inhibitors of ENT family transporter, especially of ENT1, and are useful as therapeutic compounds for the treatment of cancers. The invention also relates to the combined use of the pyrimido[5,4-d]pyrimidine derivatives with an adenosine receptor antagonist, for the treatment of cancers.

  本发明涉及式(I)的嘧啶并[5,4-d]嘧啶衍生物，包括其药用可接受盐和溶剂化合物。本发明的化合物是ENT家族转运蛋白的抑制剂，特别是ENT1的抑制剂，并且可用作治疗癌症的治疗化合物。该发明还涉及将嘧啶并[5,4-d]嘧啶衍生物与腺苷受体拮抗剂联合使用，用于治疗癌症。
• COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY
  申请人：CHIESI FARMACEUTICI S.P.A.

  公开号：US20180016267A1

  公开（公告）日：2018-01-18

  Compounds of formula I defined herein act both as muscarinic receptor antagonists and beta2 adrenergic receptor agonists and are useful for the prevention and/or treatment of broncho-obstructive or inflammatory diseases.

  本处定义的I式化合物既作为肌肉收缩受体拮抗剂，又作为β2肾上腺素受体激动剂，可用于预防和/或治疗支气管阻塞或炎症性疾病。
• NOVEL IMIDAZOLE COMPOUND AND USE THEREOF AS MELANOCORTIN RECEPTOR AGONIST
  申请人：MITSUBISHI TANABE PHARMA CORPORATION

  公开号：US20180258076A1

  公开（公告）日：2018-09-13

  The present invention relates to a novel imidazole compound or a pharmaceutically acceptable salt thereof having a melanocortin receptor agonistic activity, and medical use thereof. The present invention relates to an imidazole compound represented by general formula [I] [wherein: Ring A represents an optionally substituted aryl group or the like; R 1 represents a hydrogen atom, an optionally substituted alkyl group, or the like; R 2 represents a hydrogen atom, a halogen atom, or the like; and R 3 represents an optionally substituted alkyl group] or a pharmaceutically acceptable salt thereof.

  本发明涉及一种具有黑皮质素受体激动活性的新型咪唑化合物或其药用可接受盐，以及其医疗用途。本发明涉及由通式[I]表示的咪唑化合物 [其中：环A代表一个可选地取代的芳香族基团等；R1代表一个氢原子，一个可选地取代的烷基团等；R2代表一个氢原子，一个卤素原子等；R3代表一个可选地取代的烷基团]或其药用可接受盐。
• 医薬組成物
  申请人：田辺三菱製薬株式会社

  公开号：JP2018199673A

  公开（公告）日：2018-12-20

  【課題】 メラノコルチン受容体作動活性を有する新規イミダゾール化合物又はその薬理的に許容し得る塩を有効成分として含んでなる医薬組成物の提供。【解決手段】 一般式〔Ｉ〕〔式中、環Ａは置換されていてもよいアリール基等を表し；Ｒ１は水素原子、置換されていてもよいアルキル基等を表し；Ｒ２は水素原子、ハロゲン原子等を表し；Ｒ３は置換されていてもよいアルキル基を表す〕で示されるイミダゾール化合物、又はその薬理的に許容し得る塩を有効成分として含んでなる医薬組成物。【選択図】 なし

  【课题】提供含有作为有效成分的新的咪唑啉化合物或其药理上可接受的盐的药物组合物，该咪唑啉化合物或其药理上可接受的盐具有melanocortin受体作用活性。 【解决手段】包含以一般式〔Ｉ〕所示的咪唑啉化合物或其药理上可接受的盐作为有效成分的药物组合物；其中，环A可以表示被取代的烯丙基等；R1可以表示氢原子、被取代的烷基等；R2可以表示氢原子、卤素原子等；R3可以表示被取代的烷基。 【选择图】无
• Design, Synthesis, and Structure–Activity Relationship of a Novel Series of GluN2C-Selective Potentiators
  作者：Sommer S. Zimmerman、Alpa Khatri、Ethel C. Garnier-Amblard、Praseeda Mullasseril、Natalie L. Kurtkaya、Stefka Gyoneva、Kasper B. Hansen、Stephen F. Traynelis、Dennis C. Liotta

  DOI：10.1021/jm401695d

  日期：2014.3.27

  herein describe a novel series of pyrrolidinones that selectively potentiate only NMDA receptors that contain the GluN2C subunit. The most active analogues tested were over 100-fold selective for recombinant GluN2C-containing receptors over GluN2A/B/D-containing NMDA receptors as well as AMPA and kainate receptors. This series represents the first class of allosteric potentiators that are selective

  NMDA受体是介导慢速的Ca GluN1和GluN2A-d亚基组成的四聚体复合2+ -兴奋性突触传递的渗透组分。NMDA 受体与广泛的神经系统疾病有关，因此代表了一个重要的治疗靶点。我们在此描述了一系列新型吡咯烷酮，它们选择性地仅增强含有 GluN2C 亚基的 NMDA 受体。测试的最活跃的类似物对重组 GluN2C 受体的选择性是对 GluN2A/B/D 含 NMDA 受体以及 AMPA 和红藻氨酸受体的 100 倍以上。该系列代表了第一类对含二异聚体 GluN2C 的 NMDA 受体具有选择性的变构增效剂。