N1-[3,5-双(三氟甲基)苯基]-2-氯乙酰胺 | 790-75-0

• 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: N1-[3,5-双(三氟甲基)苯基]-2-氯乙酰胺
• 英文名称: N-(3,5-bis-trifluoromethyl-phenyl)-2-chloro-acetamide
• 英文别名: N-(3,5-bis(trifluoromethyl)phenyl)-2-chloroacetamide；N-[3,5-bis(trifluoromethyl)phenyl]-2-chloroacetamide；2-chloro-N-(3,5-di-trifluoromethyl-phenyl)acetamide；2-chloro-N-[3,5-di(trifluoromethyl)phenyl]acetamide；N-(3,5-bis-trifluoromethylphenyl)-2-chloroacetamide；2-chloro-N-(3,5-di-trifluoromethylphenyl)acetamide
• CAS: 790-75-0
• 化学式: C₁₀H₆ClF₆NO
• mdl: MFCD00077474
• 分子量: 305.607
• InChiKey: LEYIUTOAQOUAFG-UHFFFAOYSA-N

物化性质

• 熔点：
  85 °C
• 沸点：
  296.0±40.0 °C(Predicted)
• 密度：
  1.520±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2924299090
• WGK Germany：
  3
• 危险性防范说明：
  P302+P352,P305+P351+P338,P280,P261
• 危险性描述：
  H335,H315,H319
• 储存条件：
  2-8°C

SDS

Name:	N1-[3 5-di(trifluoromethyl)phenyl]-2-chloroacetamide 97% Material Safety Data Sheet
Synonym:
CAS:	790-75-0

Section 1 - Chemical Product MSDS Name:N1-[3 5-di(trifluoromethyl)phenyl]-2-chloroacetamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
790-75-0	N1-[3,5-Di(trifluoromethyl)phenyl]-2-c	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 790-75-0: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 85 - 88 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H6ClF6NO
Molecular Weight: 306

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 790-75-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N1-[3,5-Di(trifluoromethyl)phenyl]-2-chloroacetamide - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 790-75-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 790-75-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 790-75-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N1-[3,5-双(三氟甲基)苯基]-2-氯乙酰胺 在 甲酸 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 乙腈 、 正丁醇 为溶剂， 反应 270.0h， 生成
  参考文献：
  名称：

  基于d（III）的双1H / 19F磁共振成像探头

  摘要：

  我们提出了两个新颖的基于八齿环的配体，它们带有一个（L 1）或两个（L 2）苯乙酰胺侧基，在位置3和5（L 1）或4（L 2）带有两个CF 3基团。相应的Gd 3+配合物具有一个配位的水分子，这是通过对Eu III和Tb III类似物的发光寿命测量结果证实的。详细的1 H和17 O弛豫表征表明了控制这些配合物弛豫性的参数。单酰胺衍生物GdL 1（k ex298 = 1.52×10 6  s -1）比双酰胺配合物GdL 2的测定速度快（k ex 298 = 0.73×10 6  s -1）。1 H和19 F NMR研究表明，络合物几乎全部以方棱柱体（SAP）异构体的形式存在。19项F NMR弛豫研究表明钆⋅⋅⋅的7.4±0.1和9.1±0.1埃为GDL˚F距离1和GDL 2分别。幻影MRI研究显示GdL 2具有双重1 H /19 ˚F磁共振成像（MRI）的探针，而较短的Gd ⋅⋅⋅ GDL

  DOI：

  10.1002/chem.201806192
• 作为产物：
  描述：

  氯乙酰氯 、 间二(三氟甲基)苯胺 以 溶剂黄146 为溶剂， 反应 4.0h， 以92%的产率得到N1-[3,5-双(三氟甲基)苯基]-2-氯乙酰胺
  参考文献：
  名称：

  Reinforced Ni(ii)-cyclam derivatives as dual¹H/¹⁹F MRI probes

  摘要：

  基于交叉桥接的环戊二烯平台的极惰性顺磁镍（II）配合物在1H（CEST）和19F频率上呈现响应。

  DOI：

  10.1039/c9cc01204d

文献信息

• An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases
  作者：László Petri、Attila Egyed、Dávid Bajusz、Tímea Imre、Anasztázia Hetényi、Tamás Martinek、Péter Ábrányi-Balogh、György M. Keserű

  DOI：10.1016/j.ejmech.2020.112836

  日期：2020.12

  diverse covalent warheads. Our library represents a unique opportunity for the efficient integration of warhead-optimization and target-validation into the covalent drug development process. Screening this probe kit against multiple kinases could experimentally characterize the accessibility and reactivity of the targeted cysteines and helped to identify suitable warheads for designed covalent inhibitors

  靶向共价抑制剂代表一种可行的策略来阻断涉及不同疾病病理的蛋白激酶。尽管已发布了许多用于识别可药物化半胱氨酸的计算方案，但实验方法在绘制这些残基的反应性和可及性方面受到限制。在这里，我们提出了一种基于配体的方法，该方法使用具有相同支架但配备有多种共价战斗部的片段大小分子的工具箱。我们的图书馆为将战斗部优化和目标确认有效地整合到共价药物开发过程中提供了独特的机会。针对多种激酶筛选该探针试剂盒可通过实验表征目标半胱氨酸的可及性和反应性，并有助于为设计的共价抑制剂确定合适的战斗部。回顾性地在Janus激酶3（JAK3）上证实了这种方法的有效性。此外，代表了前瞻性验证，我们确定了母体胚胎亮氨酸拉链激酶（MELK）为可处理的共价靶标。共价标记和MELK的生化抑制将建议MELK抑制剂计划的替代共价策略。
• CONJUGATED PROTEINS AND USES THEREOF
  申请人：THE SCRIPPS RESEARCH INSTITUTE

  公开号：US20200278355A1

  公开（公告）日：2020-09-03

  Disclosed herein, in certain embodiments, are protein-probe adducts and synthetic ligands that inhibit protein-probe adduct formation, in which the proteins are regulated by NRF2. In some instances, also described herein are protein-binding domains that interact with a probe and/or a ligand described herein, in which the proteins are regulated by NRF2.

  在某些实施例中，本文披露了蛋白质探针加合物和合成配体，可以抑制蛋白质探针加合物的形成，其中这些蛋白质受NRF2调控。在某些情况下，本文还描述了与本文描述的探针和/或配体相互作用的蛋白结合结构域，其中这些蛋白质受NRF2调控。
• Synthesis and Cytotoxic Evaluation of Some New Phthalazinylpiperazine Derivatives
  作者：Yajing Liu、Shulan Zhang、Ye Li、Jianqiang Wang、Yu Song、Ping Gong

  DOI：10.1002/ardp.201100250

  日期：2012.4

  A new series of 1,4‐disubstituted phthalazinylpiperazine derivatives 7a–f, 12a–f and 20a–f were designed and synthesized in order to develop potent and selective antitumor agents. The target compounds were screened for their cytotoxic activities against A549, HT‐29 and MDA‐MB‐231 cancer cell lines in vitro. Among them, compounds 7a–f exhibited excellent selectivity for MDA‐MB‐231 with IC50 values ranging

  设计并合成了一系列新的 1,4-二取代酞嗪基哌嗪衍生物 7a-f、12a-f 和 20a-f，以开发有效和选择性的抗肿瘤剂。在体外筛选了目标化合物对 A549、HT-29 和 MDA-MB-231 癌细胞系的细胞毒活性。其中，化合物 7a-f 对 MDA-MB-231 表现出优异的选择性，IC50 值范围为 0.013 µM 至 0.079 µM。最有希望的化合物 7e（IC50 = 2.19 µM、2.19 µM、0.013 µM）的活性分别是 vatalanib（IC50 = 20.27 µM、21.96 µM、63.90 µM）的 9.3、10 和 4.9 × 103 倍。
• [EN] SUBSTITUTED HETEROCYCLIC DERIVATIVES FOR THE TREATMENT OF PAIN AND EPILEPSY<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES SUBSTITUÉS POUR LE TRAITEMENT DE LA DOULEUR ET DE L'ÉPILEPSIE
  申请人：ZALICUS PHARMACEUTICALS LTD

  公开号：WO2011026241A1

  公开（公告）日：2011-03-10

  Compounds of formula (I) which are useful in ameliorating conditions characterized by unwanted sodium and/or calcium channel activity, particularly unwanted Nav 1.7, Nav 1.8, or Cav 3.2 channel activity are disclosed. Specifically, a series of compounds containing piperidine or piperazine linked through an amide, isoxazole or similar linker to an aryl ring are described and are shown to be useful for the treatment of pain or epilepsy. A is selected from Formulae (i) or (ii).

  公式（I）的化合物在改善由不需要的钠和/或钙通道活性特征的状况中是有用的，特别是不需要的Nav 1.7、Nav 1.8或Cav 3.2通道活性。具体地，一系列含有哌啶或哌嗪的化合物，通过酰胺、异噁唑或类似的连接物连接到芳香环上，并且被证明对于治疗疼痛或癫痫是有用的。A从公式（i）或（ii）中选择。
• Design, Synthesis, and SAR of Novel 2-Glycinamide Cyclohexyl Sulfonamide Derivatives against Botrytis cinerea
  作者：Nan Cai、Caixiu Liu、Zhihui Feng、Xinghai Li、Zhiqiu Qi、Mingshan Ji、Peiwen Qin、Wasim Ahmed、Zining Cui

  DOI：10.3390/molecules23040740

  日期：——

  the limelight as a novel fungicide, and has fungicidal activity against Botrytis cinerea. For exploring more novel structures, 33 new compounds were synthesized by N-alkylation and acid-amine coupling reactions with chesulfamide as the core moiety, and their structures were characterized and established by ¹H-NMR, 13C-NMR, MS, and elemental analysis. The structure of (1R,2S)-2-(2-(N-(4-chloro-2-trifl

  N-（2-三氟甲基-4-氯苯基）-2-氧代环己基磺酰胺（chesulfamide）作为新型杀菌剂备受瞩目，并且对灰葡萄孢具有杀真菌活性。为了探索更多新颖的结构，通过N-烷基化和以胺磺酰胺为核心部分的酸-胺偶联反应合成了33种新化合物，并通过1 H-NMR，13 C-NMR，MS和元素分析对它们的结构进行了表征和建立。（1R，2S）-2-（2-（N-（4-氯-2-三氟甲基苯基）氨磺酰基）-环己基氨基）-N-（2-三氟甲基苯基）乙酰胺（II-19）的结构由X-定义。射线单晶衍射。评价了对灰葡萄孢的体内和体外杀真菌活性。菌丝体生长的生物测定结果表明，大多数化合物在50μgmL-1的浓度下均对灰质芽孢杆菌具有优异的抑制活性，和7种化合物对灰质芽孢杆菌（CY-09）的EC50值均低于Boscalid（EC50 = 4.46μgmL-1）。在黄瓜盆栽试验中，四种化合物（II-4，II-5，II-12和