5-[3,5-二(三氟甲基)苯基]-2-糠醛 | 256658-04-5

• 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: 5-[3,5-二(三氟甲基)苯基]-2-糠醛
• 英文名称: 5-[3,5-bis(trifluoromethyl)phenyl]-2-furaldehyde
• 英文别名: 5-(3,5-bis(trifluoromethyl)phenyl)furan-2-carbaldehyde；5-[3,5-Bis(trifluoromethyl)phenyl]furan-2-carbaldehyde
• CAS: 256658-04-5
• 化学式: C₁₃H₆F₆O₂
• mdl: MFCD00173833
• 分子量: 308.18
• InChiKey: LVHIVPKNRURKIV-UHFFFAOYSA-N

物化性质

• 沸点：
  308.9±42.0 °C(Predicted)
• 密度：
  1.425±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.153
• 拓扑面积：
  30.2
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38
• 海关编码：
  2932190090

SDS

Name:	5-[3 5-Di(trifluoromethyl)phenyl]-2-furaldehyde 97% Material Safety Data Sheet
Synonym:	5-[3,5-Bis(trifluoromethyl)phenyl]furan-2-carboxaldehyd
CAS:	256658-04-5

Section 1 - Chemical Product MSDS Name:5-[3 5-Di(trifluoromethyl)phenyl]-2-furaldehyde 97% Material Safety Data Sheet
Synonym:5-[3,5-Bis(trifluoromethyl)phenyl]furan-2-carboxaldehyd

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
256658-04-5	5-[3,5-Di(trifluoromethyl)phenyl]-2-fu	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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.
Store under an inert atmosphere.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 256658-04-5: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 102 - 104 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: C13H6F6O2
Molecular Weight: 308

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 256658-04-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-[3,5-Di(trifluoromethyl)phenyl]-2-furaldehyde - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 256658-04-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 256658-04-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 256658-04-5 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：

  5-[3,5-二(三氟甲基)苯基]-2-糠醛 在 sodium tetrahydroborate 、 sodium hydride 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 、 oil 为溶剂， 反应 6.75h， 生成 ethyl ({5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}methoxy)acetate
  参考文献：
  名称：

  HETEROCYCLIC COMPOUND

  摘要：

  本发明涉及一种化合物，其表示为其中每个符号如规范中定义的那样，以及其盐等。

  公开号：

  US20110251187A1
• 作为产物：
  描述：

  5-溴-2-呋喃甲醛 、 3,5-双(三氟甲基)苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 四氢呋喃 为溶剂， 以90%的产率得到5-[3,5-二(三氟甲基)苯基]-2-糠醛
  参考文献：
  名称：

  取代对硫醇诱导的氧杂降冰片二烯断裂的影响

  摘要：

  氧杂降冰片二烯 (OND) 与硫醇进行简单的迈克尔加成，然后通过逆狄尔斯-阿尔德 (rDA) 反应进行片段化，这是亲电可切割键之间的独特两步序列。研究了 rDA 反应速率与呋喃结构的函数关系，发现 2 位和 5 位的取代基影响最大，碎裂率与吸电子能力呈负相关。密度泛函理论计算提供了与实验测量的 OND rDA 率的极好相关性。

  DOI：

  10.1021/acs.orglett.1c01164

文献信息

• Aminopyrimidine Kinase Inhibitors
  申请人：Baldino Carmen M.

  公开号：US20120270892A1

  公开（公告）日：2012-10-25

  Disclosed are compounds, pharmaceutical compositions containing those compounds, and uses of the compounds and compositions as modulators of casein kinase 1 (e.g., CK1γ), casein kinase 2 (CK2), Pim-1, Pim-2, Pim-3, the TGFβ pathway, the Wnt pathway, the JAK/STAT pathway, and/or the mTOR pathway. Uses are also disclosed for the treatment or prevention of a range of therapeutic indications due at least in part to aberrant physiological activity of casein kinase 1 (e.g., CK1γ), casein kinase 2 (CK2), Pim-1, Pim-2, Pim-3, the TGFβ pathway, the Wnt pathway, the JAK/STAT pathway, and/or the mTOR pathway.

  披露了化合物、含有这些化合物的药物组合物，以及这些化合物和组合物作为酪蛋白激酶1（例如CK1γ）、酪蛋白激酶2（CK2）、Pim-1、Pim-2、Pim-3、TGFβ途径、Wnt途径、JAK/STAT途径和/或mTOR途径的调节剂的使用。还披露了用于治疗或预防由于酪蛋白激酶1（例如CK1γ）、酪蛋白激酶2（CK2）、Pim-1、Pim-2、Pim-3、TGFβ途径、Wnt途径、JAK/STAT途径和/或mTOR途径的异常生理活动引起的一系列治疗指征的用途。
• Combination of MS Binding Assays and affinity selection mass spectrometry for screening of structurally homogenous libraries as exemplified for a focused oxime library addressing the neuronal GABA transporter 1
  作者：Jürgen Gabriel、Georg Höfner、Klaus T. Wanner

  DOI：10.1016/j.ejmech.2020.112598

  日期：2020.11

  resulting oxime library was screened accordingly toward the GABA transporter subtype 1 (GAT1), a drug target for several neurological disorders. After assessing sublibraries’ activities for inhibition of reporter ligand binding, hits in active ones were directly identified. This could be achieved by recording mass transitions for the reporter ligand as well as those predicted for the library components

  这项研究提出了一种有效的筛选方法，该方法基于基于质谱（MS）的结合测定（MS Binding Assays）和亲和力选择质谱（ASMS）的组合，这些筛查被定制用于筛选具有相同质谱碎片模式的结构均质文库。在具有羟胺官能团的乳酸衍生物与醛反应后，针对几种神经系统疾病的药物靶点GABA转运蛋白亚型1（GAT1）相应地筛选所得的肟库。在评估子图书馆抑制报告配体结合的活性后，直接鉴定出活性物质的命中。这可以通过在多反应监测模式下使用三重四极杆质谱仪运行的单个LC-MS / MS中记录报告配体的质量跃迁以及库组分的预测跃迁来实现。可以通过计算IC可靠地确定具有预定义亲和力的匹配来自文库成分和报道分子配体的特定结合浓度的50值。该策略的应用揭示了六个命中，其中两个命中被重新合成以进行进一步的生物学评估。因此，最好的一个在MS结合分析中显示出ap K i为7.38，在[ 3 H] GABA吸收分析中显示出pIC
• Novel Allosteric Ligands of γ-Aminobutyric Acid Transporter 1 (GAT1) by MS Based Screening of Pseudostatic Hydrazone Libraries
  作者：Tobias J. Hauke、Thomas Wein、Georg Höfner、Klaus T. Wanner

  DOI：10.1021/acs.jmedchem.8b01602

  日期：2018.11.21

  study describes the screening of dynamic combinatorial libraries based on nipecotic acid as core structure with substituents attached to the 5- instead of the common 1-position for the search of novel inhibitors of the GABA transporter GAT1. The generated pseudostatic hydrazone libraries included a total of nearly 900 compounds and were screened for their binding affinities toward GAT1 in competitive mass

  这项研究描述了筛选以菊苣酸为核心结构的动态组合文库的筛选方法，该结构具有取代基附着在5位而不是常见的1位上，以寻找GABA转运蛋白GAT1的新型抑制剂。生成的伪静态文库总共包含近900种化合物，并在基于竞争质谱（MS）的结合试验中筛选了它们对GAT1的结合亲和力。最高亲和力的腙表征（与顺-构型外消旋- 16gf结合和吸收实验中带有一个5-（1-萘基）呋喃-2-基残基和一个最有效的四原子间隔基）揭示了GAT1的变构相互作用，迄今为止尚无关于其他任何尼克酸衍生物的报道。因此，本文引入的5-取代的庚酸衍生物可以用作研究由GAT1介导的变构调节的GABA转运的有价值的工具，并且还可以作为新一类GAT1抑制剂的起点。
• Inhibitors of 15-hydroxyprostaglandin dehydrogenase for stimulating pigmentation of the skin or skin appendages
  申请人：Michelet Jean-Francois

  公开号：US20060034786A1

  公开（公告）日：2006-02-16

  Inhibitors of 15-hydroxyprostaglandin dehydrogenase (15-PGDH), for example tetrazole, styrylpyrazole, phenylfuran, phenylthiophene, phenylpyrrazole, pyrazolecarboxamide, 2-thioacetamide and azo compounds, are useful for promoting or stimulating pigmentation of the skin and/or skin appendages and/or for preventing and/or for limiting depigmentation and/or whitening of the skin and/or skin appendages, notably for preventing and/or limiting canities.

  15-羟基前列腺素脱氢酶（15-PGDH）的抑制剂，例如四唑、苯基吡唑、苯基呋喃、苯基噻吩、苯基吡唑、吡唑羧酰胺、2-硫代乙酰胺和偶氮化合物，可用于促进或刺激皮肤和/或皮肤附属物的色素沉淀和/或预防和/或限制皮肤和/或皮肤附属物的脱色和/或变白，特别是用于预防和/或限制白发。
• Heterocyclic compound for stimulating or inducing the growth of the hair or eyelashes and/or slowing down their loss, composition comprising it and its uses
  申请人：Boulle Christophe

  公开号：US20060008436A1

  公开（公告）日：2006-01-12

  Heterocyclic compounds useful for stimulating/inducing the growth of keratinous fibers, notably human hair/eyelashes, and/or slowing the loss of same, have the following structural formula (I) or salt thereof: in which Hy is a heterocycle of 4 to 7 atoms, optionally comprising carbonyl/thiocarbonyl functional groups, and G is O, S or NH.

  杂环化合物对于刺激/诱导角质纤维生长，特别是人类头发/睫毛的生长和/或减缓它们的脱落很有用，其结构式(I)或其盐如下：其中Hy是由4至7个原子组成的杂环，可选包括羰基/硫代羰基官能团，而G是O，S或NH。