4-(1H-吡唑-1-甲基)苯甲腈 | 179057-34-2

• 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: 4-(1H-吡唑-1-甲基)苯甲腈
• 英文名称: 4-(1H-1-pyrazolylmethyl)benzonitrile
• 英文别名: 4-[(pyrazol-1-ylmethyl)]benzonitrile；1-(4-cyanobenzyl)-1H-pyrazole；4-((1H-pyrazol-1-yl)methyl)benzonitrile；4-(1H-pyrazol-1-ylmethyl)benzonitrile；4-(pyrazol-1-ylmethyl)benzonitrile
• CAS: 179057-34-2
• 化学式: C₁₁H₉N₃
• mdl: MFCD07687291
• 分子量: 183.213
• InChiKey: FPZADNOIMZEBTC-UHFFFAOYSA-N

物化性质

• 熔点：
  80 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  41.6
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Pyrazol-1-ylmethyl)benzonitrile
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: 4-(Pyrazol-1-ylmethyl)benzonitrile
CAS number: 179057-34-2

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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: C11H9N3
Molecular weight: 183.2

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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, nitrogen oxides.

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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：

  4-(1H-吡唑-1-甲基)苯甲腈 在 羟胺 作用下， 以 乙醇 、 水 为溶剂， 反应 18.0h， 以96%的产率得到N'-hydroxy-4-(1H-pyrazol-1-ylmethyl)benzenecarboximidamide
  参考文献：
  名称：

  [EN] PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS
  [FR] DÉRIVÉS PYRAZOLES OXADIAZOLES EN TANT QU'AGONISTES DE S1P1

  摘要：

  本发明涉及式(I)的吡唑噁二唑衍生物，以及它们用于治疗多发性硬化症和其他疾病的用途。其中R1、R2和R3如描述中所定义。

  公开号：

  WO2010142628A1
• 作为产物：
  描述：

  吡唑 、 对氰基氯苄 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 4.0h， 以66.4%的产率得到4-(1H-吡唑-1-甲基)苯甲腈
  参考文献：
  名称：

  Synthesis, structure and properties of two new coordination networks based on 5-(4-((1H-pyrazol-1-yl)methyl)phenyl)-5H-tetrazole

  摘要：

  Two coordination polymers [Cu(Hpptz)]center dot H2O (1) and [Co(Hpptz)(OH)center dot H2O (2) [Hpptz = 5-(4-((1H-pyrazol-1-yl)methyl)-phenyl)-5H-tetrazole] were hydrothermally synthesized and characterized by elemental analysis, IR, PXRD and TGA. 1 and 2 are featured similar 22-membered M2L2 rings with close metal pitch and stacking interactions, however, two different 3D supramolecular topological architectures are obtained due to the different coordination modes of the metals. The magnetic and catalytic properties of 2 are also investigated. The results indicate that 2 demonstrates frequency-dependent magnetic behavior and moderate catalytic activity toward Claisen Schmidt reaction of nitrobenzaldehyde and acetone. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2016.02.004

文献信息

• [EN] TRIAZOLE OXADIAZOLES DERIVATIVES<br/>[FR] DÉRIVÉS DE TRIAZOLES ET D'OXADIAZOLES
  申请人：MERCK SERONO SA

  公开号：WO2009080663A1

  公开（公告）日：2009-07-02

  The invention relates to compounds of formula (I), wherein R1, R2, Ra, Rb, X have the meanings given in claim 1. The compounds are useful e.g. in the treatment of autoimmune disorders, such as multiple sclerosis.

  该发明涉及公式（I）的化合物，其中R1、R2、Ra、Rb、X具有权利要求书中给定的含义。这些化合物可用于治疗自身免疫性疾病，如多发性硬化症。
• 3-ARYL-5-SUBSTITUTED-ISOQUINOLIN-1-ONE COMPOUNDS AND THEIR THERAPEUTIC USE
  申请人：INSTITUTE OF CANCER RESEARCH: ROYAL CANCER HOSPITAL (THE)

  公开号：US20150099732A1

  公开（公告）日：2015-04-09

  The present invention pertains generally to the field of therapeutic compounds. More specifically the present invention pertains to certain 3-aryl-5-substituted-2H-isoquinolin-1-one compounds that, inter alia, inhibit PARP (e.g., PARP1, TNKS1, TNKS2, etc.) and/or Wnt signalling. The present invention also pertains to pharmaceutical compositions comprising such compounds, and the use of such compounds and compositions, both in vitro and in vivo, to inhibit PARP (e.g., PARP1, TNKS1, TNKS2, etc.); to inhibit Wnt signalling; to treat disorders that are ameliorated by the inhibition of PARP (e.g., PARP1, TNKS1, TNKS2, etc.); to treat disorders that are ameliorated by the inhibition of Wnt signalling; to treat proliferative conditions such as cancer, etc.

  本发明通常涉及治疗化合物领域。更具体地，本发明涉及某些3-芳基-5-取代-2H-异喹啉-1-酮化合物，该化合物在抑制PARP（例如PARP1，TNKS1，TNKS2等）和/或Wnt信号传导方面具有作用。本发明还涉及包含这些化合物的药物组合物，以及利用这些化合物和组合物，在体内和体外，来抑制PARP（例如PARP1，TNKS1，TNKS2等）；抑制Wnt信号传导；治疗通过抑制PARP（例如PARP1，TNKS1，TNKS2等）改善的疾病；治疗通过抑制Wnt信号传导改善的疾病；治疗癌症等增生症状。
• How robust is the hydrogen-bonded amide ‘ladder’ motif?
  作者：Christer B. Aakeröy、Benjamin M. T. Scott、John Desper

  DOI：10.1039/b715610c

  日期：——

  The well-known hydrogen-bonded ladder displayed by amides in the solid state, is readily disrupted and reduced to an R22(8) motif if a competitive hydrogen-bond acceptor is incorporated in the molecular structure of the amide. When a weaker hydrogen-bond acceptor (i.e. –NO2, –CN, –Cl, –Br) is present, the ladder persists in about every other case, whereas if a stronger hydrogen-bond acceptor is introduced

  著名的氢键梯形图由 酰胺类如果在其分子结构中掺入竞争性氢键受体，则在固态时容易被破坏并还原为R 2 2（8）基序。酰胺。当存在较弱的氢键受体（即 –NO 2，–CN，–Cl，–Br）时，梯形几乎在所有其他情况下都保持不变，而如果引入了较强的氢键受体（例如N-杂环），阶梯不太可能出现。如果存在强氢键受体，则酰胺⋯酰胺二聚体会“存活”超过50％的时间。该结论基于六种物质的合成和结构表征吡唑装饰 苯甲酰胺除了检查来自CSD的相关数据。所述抗的氢原子酰胺部分更可能参与N–H⋯N（杂环）氢键而不是N–H⋯O C（酰胺） 相互作用。
• Balancing supramolecular reagents for reliable formation of co-crystals
  作者：Christer B. Aakeröy、John Desper、Benjamin M. T. Scott

  DOI：10.1039/b517118k

  日期：——

  The rational design and synthesis of a supramolecular reagent (SR) composed of two distinct hydrogen bonding sites (pyrazole–benzamide), and four co-crystals resulting from reactions between this SR and a variety of carboxylic acids are described; the observed primary intermolecular interaction is consistent and predictable in each case.

  本文介绍了由两个不同氢键位点（吡唑-苯甲酰胺）组成的超分子试剂（SR）的合理设计与合成，以及该 SR 与多种羧酸反应产生的四种共晶体；在每种情况下观察到的主要分子间相互作用都是一致且可预测的。
• PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS
  申请人：Quattropani Anna

  公开号：US20120071460A1

  公开（公告）日：2012-03-22

  The present invention relates to pyrazole oxadiazoles derivatives of Formula (I), and their use for treating multiple sclerosis and other diseases, wherein R 1 , R 2 and R 3 are as defined in the description.

  本发明涉及式（I）的吡唑噁二唑衍生物，以及它们用于治疗多发性硬化症和其他疾病的用途，其中R1、R2和R3如描述中所定义。