3,5-二氯苯乙酸 | 51719-65-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: 3,5-二氯苯乙酸
• 中文别名: 2-(3,5-二氯苯基)乙酸
• 英文名称: 2-(3,5-dichlorophenyl)acetic acid
• 英文别名: 3,5-dichlorophenylacetic acid
• CAS: 51719-65-4
• 化学式: C₈H₆Cl₂O₂
• 分子量: 205.04
• InChiKey: RERINLRFXYGZEE-UHFFFAOYSA-N

物化性质

• 熔点：
  112-115 °C(Solv: ligroine (8032-32-4))
• 沸点：
  325.2±27.0 °C(Predicted)
• 密度：
  1.456±0.06 g/cm3(Predicted)

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：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-(3,5-Dichlorophenyl)acetic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-(3,5-Dichlorophenyl)acetic acid
Ingredient name:
CAS number: 51719-65-4

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H6Cl2O2
Molecular weight: 205.0

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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.

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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：

  3,5-二氯苯乙酸 在 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 反应 12.0h， 生成 2-bromo-2-(3,5-dichlorophenyl)acetic acid
  参考文献：
  名称：

  含苯并恶嗪酮的3,5-二甲基异恶唑衍生物作为BET溴结构域抑制剂，用于治疗去势抵抗性前列腺癌。

  摘要：

  溴结构域和末端外蛋白（BET）已成为治疗去势抵抗性前列腺癌（CRPC）的有希望的治疗靶标。我们报告设计，合成和评估的一系列新的含苯并恶嗪酮的3,5-二甲基异恶唑衍生物作为选择性BET抑制剂。一种新化合物（R）-12（Y02234）以Kd值为110 nM结合BRD4（1），并以100 nM的IC50值阻断溴结构域和乙酰赖氨酸的相互作用。它也对非BET溴结构域蛋白表现出BET选择性，并在诸如22Rv1和C4-2B的前列腺癌细胞系中显示出合理的抗增殖和集落形成抑制作用。BRD4抑制剂（R）-12还可以在前列腺癌细胞的mRNA水平上显着抑制ERG，Myc和AR目标基因PSA的表达。（R）-12处理可在22Rv1衍生的异种移植模型中显着抑制前列腺癌的肿瘤生长（TGI = 70％）。这些数据表明化合物（R）-12是用于开发用于治疗CRPC的新型疗法的有前途的先导化合物。

  DOI：

  10.1016/j.ejmech.2018.04.034
• 作为产物：
  描述：

  3,5-二氯苄基溴 在 sodium hydroxide 作用下， 生成 3,5-二氯苯乙酸
  参考文献：
  名称：

  Pybus et al., Annals of Applied Biology, 1959, vol. 47, p. 593,595

  摘要：

  DOI：
• 作为试剂：
  描述：

  3,5-二氯苯乙腈 、 、 硫酸 、 水 、 在 二氯甲烷 、 乙酸乙酯 、 碳酸氢钠 、 Sodium sulfate-III 、 3,5-二氯苯乙酸 作用下， 以 正己烷 为溶剂， 反应 96.0h， 以to yield crude 3,5-dichlorophenylacetic acid as a white solid的产率得到3,5-二氯苯乙酸
  参考文献：
  名称：

  Cycloalkyl, lactam, lactone and related compounds, pharmaceutical compositions comprising same, and methods for inhibiting beta-Amyloid peptide release and/or its synthesis by use of such compounds

  摘要：

  本发明涉及一种抑制β-淀粉样肽释放和/或合成的化合物，因此具有治疗阿尔茨海默病的效用。本发明还涉及包含抑制β-淀粉样肽释放和/或合成的化合物的制药组合物，以及使用这种制药组合物预防和治疗阿尔茨海默病的方法。

  公开号：

  US20020111343A1

文献信息

• PIPERAZINE CARBAMATES AND METHODS OF MAKING AND USING SAME
  申请人：ABIDE THERAPEUTICS, INC.

  公开号：US20190202801A1

  公开（公告）日：2019-07-04

  Provided herein are piperazine carbamates and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful as modulators of MAGL and/or ABHD6. Furthermore, the subject compounds and compositions are useful for the treatment of pain.

  本文提供了哌嗪氨基甲酸酯和包含该化合物的药物组合物。所述化合物和组合物可用作MAGL和/或ABHD6的调节剂。此外，所述化合物和组合物可用于治疗疼痛。
• Cycloalkyl, lactam, lactone and related compounds, pharmaceutical compositions comprising same, and methods for inhibiting beta-amyloid peptide release and/or its synthesis by use of such compounds
  申请人：——

  公开号：US20020045747A1

  公开（公告）日：2002-04-18

  Disclosed are compounds which inhibit &bgr;-amyloid peptide release and/or its synthesis, and, accordingly, have utility in treating Alzheimer's disease. Also disclosed are pharmaceutical compositions comprising a compound which inhibits &bgr;-amyloid peptide release and/or its synthesis as well as methods for treating Alzheimer's disease both prophylactically and therapeutically with such pharmaceutical compositions.

  公开了抑制β-淀粉样肽释放和/或其合成的化合物，因此可用于治疗阿尔茨海默病。还公开了包含抑制β-淀粉样肽释放和/或其合成的化合物的药物组合物，以及使用这些药物组合物预防性和治疗性治疗阿尔茨海默病的方法。
• [EN] 1,2,4-SUBSTITUERTE 1,2,3,4-TETRAHYDRO-AND 1,2 DIHYDRO-QUINOLINE AND 1,2,3,4-TETRAHYDRO-QUINOXALINE DERIVATIVES AS CETP INHIBITORS FOR THE TREATMENT OF ATHEROSCLEROSIS AND OBESITY<br/>[FR] DERIVES DE 1,2,3,4-TETRAHYDRO- ET 1,2 DIHYDRO-QUINOLEINE ET 1,2,3,4-TETRAHYDRO-QUINOXALINE 1,2,4-SUBSTITUES, UTILES COMME INHIBITEURS DE CETP POUR LE TRAITEMENT DE L'ATHEROSCLEROSE ET DE L'OBESITE
  申请人：PFIZER PROD INC

  公开号：WO2004085401A1

  公开（公告）日：2004-10-07

  Quinoline and quinoxaline compounds of formula I and III wherein the subtituent are as defined in claims 1 and 15, pharmaceutical compositions containing such compounds and the use of such compounds to elevate certain plasma lipid levels, including high density lipoprotein-cholesterol and to lower certain other plasma lipid levels, such as LDL-cholesterol and triglycerides and accordingly to treat diseases which are exacerbated by low levels of HDL cholesterol and/or high levels of LDL-cholesterol and triglycerides, such as atherosclerosis and cardiovascular diseases in some mammals, including humans.

  喹啉和喹啉并喹啉化合物的公式I和III，其中取代基如权利要求1和15中所定义的，含有这种化合物的药物组合物以及使用这种化合物来提高某些血浆脂质水平，包括高密度脂蛋白胆固醇，并降低其他一些血浆脂质水平，如LDL胆固醇和甘油三酯，并因此治疗由HDL胆固醇水平低和/或LDL胆固醇和甘油三酯水平高加重的疾病，如动脉粥样硬化和心血管疾病在某些哺乳动物中，包括人类。
• [EN] PIPERIDINE COMPOUND AND PROCESS FOR PREPARING THE SAME<br/>[FR] DÉRIVÉ DE PIPÉRIDINE ET PROCÉDÉ DE SYNTHÈSE DUDIT DÉRIVÉ
  申请人：TANABE SEIYAKU CO

  公开号：WO2006030984A1

  公开（公告）日：2006-03-23

  The present invention is to provide a piperidine compound represented by the formula [I]: wherein Ring A is an optionally substituted benzene ring, Ring B is an optionally substituted benzene ring, R1 is hydrogen atom or a substituent for amino group, R2 is hydrogen atom, an optionally substituted hydroxyl group, an optionally substituted amino group, an optionally substituted alkyl group, a substituted carbonyl group or a halogen atom, Z is oxygen atom or -N(R3)-, R3 is hydrogen atom or an optionally substituted alkyl group, R4a and R4b may be the same or different, and each is hydrogen atom or an optionally substituted alkyl group, or a pharmaceutically acceptable salt thereof, which has an excellent tachykinin receptor antagonistic action.

  本发明提供的是一种由式[I]表示的哌啶化合物，其中环A是一个可选择取代的苯环，环B是一个可选择取代的苯环，R1是氢原子或氨基的取代基，R2是氢原子、可选择取代的羟基、可选择取代的氨基、可选择取代的烷基、取代的羰基或卤原子，Z是氧原子或-N(R3)-，R3是氢原子或可选择取代的烷基，R4a和R4b可以相同也可以不同，每个都是氢原子或可选择取代的烷基，或其药学上可接受的盐，具有优异的催吐肽受体拮抗作用。
• Heterocyclic compounds, pharmaceutical compositions comprising same, and methods for inhibiting &bgr;-amyloid peptide release and/or its synthesis by use of such compounds
  申请人：Athena Neurosciences, Inc.

  公开号：US06506782B1

  公开（公告）日：2003-01-14

  Disclosed are compounds which inhibit &bgr;-amyloid peptide release and/or its synthesis, and, accordingly, have utility in treating Alzheimer's disease. Also disclosed are pharmaceutical compositions comprising a compound which inhibits &bgr;-amyloid peptide release and/or its synthesis as well as methods for treating Alzheimer's disease both prophylactically and therapeutically with such pharmaceutical compositions.

  公开了抑制β-淀粉样肽释放和/或其合成的化合物，因此可用于治疗阿尔茨海默病。还公开了包含抑制β-淀粉样肽释放和/或其合成的化合物的药物组合物，以及使用这些药物组合物预防性和治疗性地治疗阿尔茨海默病的方法。