3-氯-4-氟苯甲酸甲酯 | 234082-35-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 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: 3-氯-4-氟苯甲酸甲酯
• 英文名称: methyl 3-chloro-4-fluorobenzoate
• CAS: 234082-35-0
• 化学式: C₈H₆ClFO₂
• mdl: MFCD06203675
• 分子量: 188.586
• InChiKey: RUTYNTBIMOCJMW-UHFFFAOYSA-N

物化性质

• 沸点：
  238℃
• 密度：
  1.314
• 闪点：
  102℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 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,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-chloro-4-fluorobenzoate
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 3-chloro-4-fluorobenzoate
CAS number: 234082-35-0

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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: C8H6ClFO2
Molecular weight: 188.6

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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 chloride, 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  3-氯-4-氟苯甲酸	3-chloro-4-fluorobenzoic acid	403-16-7	C7H4ClFO2	174.559
  对氟苯甲酸甲酯	methyl 4-flurobenzoate	403-33-8	C8H7FO2	154.141
  3-氯-4-氟苯甲酰氯	3-chloro-4-fluorobenzoyl chloride	65055-17-6	C7H3Cl2FO	193.005

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  对氟苯甲酸甲酯	methyl 4-flurobenzoate	403-33-8	C8H7FO2	154.141

反应信息

• 作为反应物：
  描述：

  3-氯-4-氟苯甲酸甲酯 在 盐酸 、 lithium hydroxide monohydrate 、 potassium carbonate 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 35.17h， 生成 3-chloro-N-methyl-4-(piperazin-1-yl)benzamide
  参考文献：
  名称：

  WO2018125961A5

  摘要：

  公开号：

  WO2018125961A5
• 作为产物：
  描述：

  3-氯-4-氟苯甲酸 在 硫酸 作用下， 以 甲醇 为溶剂， 反应 16.0h， 以69%的产率得到3-氯-4-氟苯甲酸甲酯
  参考文献：
  名称：

  WO2018125961A5

  摘要：

  公开号：

  WO2018125961A5

文献信息

• [EN] NOVEL COMPOUNDS FOR MODULATION OF ROR-GAMMA ACTIVITY<br/>[FR] NOUVEAUX COMPOSÉS POUR LA MODULATION DE L'ACTIVITÉ ROR-GAMMA
  申请人：BIOGEN IDEC INC

  公开号：WO2014028669A1

  公开（公告）日：2014-02-20

  The present invention relates to aryl sulfones and related compounds that are modulators of ROR-gamma receptors. The invention also provides pharmaceutical compositions comprising these modulators, and methods of modulating ROR-gamma receptors using them. Also provided are methods of using aryl sulfones and related compounds as modulators of ROR-gamma to treat ROR-gamma mediated diseases.

  本发明涉及芳基砜和相关化合物，它们是ROR-gamma受体的调节剂。该发明还提供包含这些调节剂的药物组合物，以及使用它们调节ROR-gamma受体的方法。还提供了使用芳基砜和相关化合物作为ROR-gamma调节剂治疗ROR-gamma介导疾病的方法。
• [EN] HETEROCYCLIC COMPOUNDS AS INHIBITORS OF MONOACYLGLYCEROL LIPASE (MAGL)<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE LA MONOACYLGLYCÉROL LIPASE (MAGL)
  申请人：HOFFMANN LA ROCHE

  公开号：WO2020207941A1

  公开（公告）日：2020-10-15

  The application relates to heterocyclic compounds of the general formula (I), compositions comprising such compounds, a process for preparing these compounds and their medical use. The compounds act as monoacylglycerol lipase (MAGL) inhibitors and are useful in the treatment of neuroinflammation, neurodegenerative diseases, pain, cancer or mental disorders.

  该申请涉及一类通式为(I)的杂环化合物，包含这些化合物的组合物，这些化合物的制备方法以及它们的医疗用途。这些化合物作为单酰基甘油脂肪酶（MAGL）抑制剂，可用于治疗神经炎症、神经退行性疾病、疼痛、癌症或精神障碍。
• Mechanisms of Action of Novel Influenza A/M2 Viroporin Inhibitors Derived from Hexamethylene Amiloride
  作者：Pouria H. Jalily、Jodene Eldstrom、Scott C. Miller、Daniel C. Kwan、Sheldon S. -H. Tai、Doug Chou、Masahiro Niikura、Ian Tietjen、David Fedida

  DOI：10.1124/mol.115.102731

  日期：2016.8

  The increasing prevalence of influenza viruses with resistance to approved antivirals highlights the need for new anti-influenza therapeutics. Here we describe the functional properties of hexamethylene amiloride (HMA)–derived compounds that inhibit the wild-type and adamantane-resistant forms of the influenza A M2 ion channel. For example, 6-(azepan-1-yl)- N -carbamimidoylnicotinamide ( 9 ) inhibits amantadine-sensitive M2 currents with 3- to 6-fold greater potency than amantadine or HMA (IC50 = 0.2 vs. 0.6 and 1.3 µ M, respectively). Compound 9 competes with amantadine for M2 inhibition, and molecular docking simulations suggest that 9 binds at site(s) that overlap with amantadine binding. In addition, tert -butyl 4′-(carbamimidoylcarbamoyl)-2′,3-dinitro-[1,1′-biphenyl]-4-carboxylate ( 27 ) acts both on adamantane-sensitive and a resistant M2 variant encoding a serine to asparagine 31 mutation (S31N) with improved efficacy over amantadine and HMA (IC50 = 0.6 µ M and 4.4 µ M, respectively). Whereas 9 inhibited in vitro replication of influenza virus encoding wild-type M2 (EC50 = 2.3 µ M), both 27 and tert -butyl 4′-(carbamimidoylcarbamoyl)-2′,3-dinitro-[1,1′-biphenyl]-4-carboxylate ( 26 ) preferentially inhibited viruses encoding M2(S31N) (respective EC50 = 18.0 and 1.5 µ M). This finding indicates that HMA derivatives can be designed to inhibit viruses with resistance to amantadine. Our study highlights the potential of HMA derivatives as inhibitors of drug-resistant influenza M2 ion channels.

  对核准抗病毒药物产生耐药性的流感病毒日益增多,这凸显了开发新型抗流感药物的必要性。本文描述了六亚甲基氨氯吡嗪(HMA)衍生物的功能特性,它们能抑制A型流感M2离子通道的野生型和金刚烷胺耐药型。例如, 6-( 唑戊吡嗪-1-吡啦达)-N-甲甲喷达吡嗪-氨酸胺(9)对金刚烷胺敏感的M2离子通道电流的抑制效力比金刚烷胺或HMA高3至6倍(IC50分别为0.2、0.6和1.3μM)。化合物9与金刚烷胺竞争抑制M2, 分子对接模拟显示9结合在金刚烷胺结合位点的重叠处。此外, 二（伞形酮基羰基）-2',3-二硝基-[1,1'-苄基]-4-羧酸替丁酯(27)既对敏感型M2有效, 也对编码丝氨酸31突变为天冬酰胺(S31N)的耐药型M2变种有效, 且效力优于金刚烷胺和HMA(IC50分别为0.6μM和4.4μM)。虽然9抑制了编码野生型M2的流感病毒的体外复制(EC50=2.3μM), 但27和二（伞形酮基羰基）-2',3-二硝基-[1,1'-苄基]-4-羧酸替丁酯(26)更倾向于抑制编码M2(S31N)的病毒(各自的EC50分别为18.0和1.5μM)。这一发现表明,可以设计HMA衍生物来抑制金刚烷胺耐药的病毒。我们的研究强调了HMA衍生物作为耐药性流感M2离子通道抑制剂的潜力。
• 吡唑并[3,4-b]吡啶类和吲唑类化合物的制备方法和用途
  申请人：中国科学院上海药物研究所

  公开号：CN106146493A

  公开（公告）日：2016-11-23

  本发明提供了一种吡唑并[3,4-b]吡啶类和吲唑类化合物的制备方法和用途，具体地，本发明提供了一种如下式(I)所示的化合物，其中，各基团的定义如说明书中所述。本发明化合物具有优异的酪氨酸激酶抑制活性，故能够用于制备一系列治疗与酪氨酸激酶活性相关的疾病的药物。
• Discovery of Substituted 1<i>H</i>-Pyrazolo[3,4-<i>b</i>]pyridine Derivatives as Potent and Selective FGFR Kinase Inhibitors
  作者：Bin Zhao、Yixuan Li、Pan Xu、Yang Dai、Cheng Luo、Yiming Sun、Jing Ai、Meiyu Geng、Wenhu Duan

  DOI：10.1021/acsmedchemlett.6b00066

  日期：2016.6.9

  Fibroblast growth factor receptors (FGFRs) are important targets for cancer therapy. Herein, we describe the design, synthesis, and biological evaluation of a novel series of 1H-pyrazolo[3,4-b]pyridine derivatives as potent and selective FGFR kinase inhibitors. On the basis of its excellent in vitro potency and favorable pharmacokinetic properties, compound 7n was selected for in vivo evaluation and

  成纤维细胞生长因子受体（FGFRs）是癌症治疗的重要靶标。在这里，我们描述了作为有效和选择性FGFR激酶抑制剂的一系列新型1 H-吡唑并[3,4- b ]吡啶衍生物的设计，合成和生物学评估。基于其出色的体外效能和良好的药代动力学特性，选择了化合物7n进行体内评估，并在FGFR1驱动的H1581异种移植模型中显示出显着的抗肿瘤活性。这些结果表明7n将是进一步药物开发的有希望的候选者。