2-氟-5-甲基苯甲酸甲酯 | 2967-93-3

• 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: 2-氟-5-甲基苯甲酸甲酯
• 英文名称: methyl 2-fluoro-5-methylbenzoate
• CAS: 2967-93-3
• 化学式: C₉H₉FO₂
• mdl: MFCD06203924
• 分子量: 168.168
• InChiKey: KPJYZNQMHXINEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 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：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-fluoro-5-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: Methyl 2-fluoro-5-methylbenzoate
CAS number: 2967-93-3

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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: C9H9FO2
Molecular weight: 168.2

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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：

  2-氟-5-甲基苯甲酸甲酯 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 sodium hydride 、 三乙胺 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 1,4-二氧六环 、 四氯化碳 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 、 mineral oil 为溶剂， 反应 33.0h， 生成 Ethyl 4-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate
  参考文献：
  名称：

  [EN] QUINAZOLINEDIONES AND THEIR USE
  [FR] QUINAZOLINEDIONES ET LEUR UTILISATION

  摘要：

  本发明公开了式(I)的化合物，或其药学上可接受的盐或前药，其抑制多聚(ADP-核糖)聚合酶(PARP)，因此对于治疗与PARP相关的疾病、紊乱和症状是有用的。本发明还公开了包括式(I)的化合物的药物组合物，以及使用这种化合物抑制PARP酶，并治疗与PARP相关的疾病、紊乱和症状的方法。

  公开号：

  WO2012125521A1
• 作为产物：
  描述：

  2-氟-5-甲基苯腈 在 盐酸 、 硫酸 作用下， 反应 14.5h， 生成 2-氟-5-甲基苯甲酸甲酯
  参考文献：
  名称：

  Unsymmetrical cyclic ureas as HIV-1 protease inhibitors: Novel biaryl indazoles as P2/P2′ substituents

  摘要：

  The preparation of unsymmetrical cyclic ureas bearing novel biaryl indazoles as P2/P2' substituents was undertaken, utilizing a Suzuki coupling reaction as the key step. Compound 6i was equipotent to the lead compound of the series SE063. (C) 1999 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00564-8

文献信息

• Identification and structure–activity relationship exploration of uracil-based benzoic acid and ester derivatives as novel dipeptidyl Peptidase-4 inhibitors for the treatment of type 2 diabetes mellitus
  作者：Qing Li、Xiaoyan Deng、Neng Jiang、Liuwei Meng、Junhao Xing、Weizhe Jiang、Yanjun Xu

  DOI：10.1016/j.ejmech.2021.113765

  日期：2021.12

  carboxyl-containing DPP-4 inhibitors were highly potent but were poorly bioavailable. Esters of the carboxyl analogs exhibited a significant DPP-4 potency loss albeit with enhanced oral absorption. Herein, we described identification and structure–activity relationship (SAR) exploration of a novel series of benzoic acid and ester derivatives as low single-digit nanomolar DPP-4 inhibitors. Importantly, the

  我们之前报道的含羧基的 DPP-4 抑制剂非常有效，但生物利用度很低。羧基类似物的酯表现出显着的 DPP-4 效力损失，尽管具有增强的口服吸收。在此，我们描述了一系列新型苯甲酸和酯衍生物作为低个位数纳摩尔 DPP-4 抑制剂的鉴定和构效关系 (SAR) 探索。重要的是，酯显示出与酸对应物相当的活性。分子模拟显示酯采用与酸相似的结合方式。此外，所选择的酯和酸表现出高选择性和低细胞毒性，以及良好的代谢稳定性。更重要的是，这些酯类具有出色的口服药代动力学特征。最好的复合酯图19b在体内证明了长时间的 DPP-4 抑制，并在正常和 db/db 小鼠中显着改善了葡萄糖耐量，同时确保了慢性治疗中的降糖效力。我们的结果支持化合物19b可作为治疗 2 型糖尿病的潜在候选药物。
• NOVEL 3,5-DISUBSTITUTED-3H-IMIDAZO[4,5-B]PYRIDINE AND 3,5- DISUBSTITUTED -3H-[1,2,3]TRIAZOLO[4,5-B] PYRIDINE COMPOUNDS AS MODULATORS OF C-MET PROTEIN, ETC
  申请人：Rhizen Pharmaceuticals SA

  公开号：US20150057309A1

  公开（公告）日：2015-02-26

  The present invention provides compounds useful as c-Met protein kinase modulators, methods of preparing them, pharmaceutical compositions containing them and methods of treatment, prevention and/or amelioration of c-Met kinase mediated disease or disorders with them.

  本发明提供了作为c-Met蛋白激酶调节剂有用的化合物，以及制备它们的方法，含有它们的药物组合物，以及使用它们进行治疗、预防和/或改善c-Met激酶介导的疾病或疾病的方法。
• [EN] COMPOUNDS AND METHODS FOR TREATING DYSLIPIDEMIA<br/>[FR] COMPOSES ET METHODES DE TRAITEMENT DE LA DYSLIPIDEMIE
  申请人：LILLY CO ELI

  公开号：WO2006002342A1

  公开（公告）日：2006-01-05

  Compounds of Formula (I): wherein n, m, p, q, Y, R1 R2, R3a, R3b, R4, R5, and R6 are as defined herein and their pharmaceutical compositions and methods of use are disclosed.

  式(I)的化合物：其中n、m、p、q、Y、R1、R2、R3a、R3b、R4、R5和R6如本文所定义，并且其药物组合物和使用方法已被披露。
• [EN] CCR2 MODULATORS<br/>[FR] MODULATEURS DU CCR2
  申请人：CHEMOCENTRYX INC

  公开号：WO2016187393A1

  公开（公告）日：2016-11-24

  Compounds are provided that are modulators of the CCR2 receptor. The compounds have the general formula (I) and are useful in pharmaceutical compositions, methods for the treatment of diseases and disorders involving the pathologic activtation of CCR2 receptors.

  提供了一些调节CCR2受体的化合物。这些化合物具有一般公式(I)，在制药组合物、治疗涉及CCR2受体病理性激活的疾病和疾病的方法中是有用的。
• Discovery of quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione derivatives as novel PARP-1/2 inhibitors: design, synthesis and their antitumor activity
  作者：Jie Zhou、Ming Ji、Haiping Yao、Ran Cao、Hailong Zhao、Xiaoyu Wang、Xiaoguang Chen、Bailing Xu

  DOI：10.1039/c8ob00286j

  日期：——

  Novel quinazoline-2,4(1H,3H)-dione derivatives bearing a 3-amino pyrrolidine motif were identified as potent PARP-1/2 inhibitors with distinct binding features.

  新型喹唑啉-2,4(1H,3H)-二酮衍生物，带有3-氨基吡咯烷基团，被确认为具有独特结合特性的有效PARP-1/2抑制剂。