5-(4-嘧啶)-1H-吡唑-3-羧酸 | 197775-45-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-(4-嘧啶)-1H-吡唑-3-羧酸
• 中文别名: 5-(4-吡啶基)-2H-吡唑-3-甲酸；5-吡啶-4-基-2H-吡唑-3-甲酸；5-吡啶-4-基-1H-吡唑-3-羧酸；5-(4-嘧啶)-1H-吡唑-3-羧酸1HCL0.7H2O；5-(4-嘧啶)-1H-吡唑-3-羧酸 1HCL 0.7H2O；5-(4-嘧啶)-1H-吡唑-3-羧酸 1HCL .7H2O
• 英文名称: 3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid
• 英文别名: 5-pyridin-4-yl-2H-pyrazole-3-carboxylic acid；5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid；3-pyridin-4-yl-1H-pyrazole-5-carboxylic acid
• CAS: 197775-45-4
• 化学式: C₉H₇N₃O₂
• mdl: MFCD05170032
• 分子量: 189.173
• InChiKey: PHKNKTBPYNCTGD-UHFFFAOYSA-N

物化性质

• 熔点：
  328 °C (decomp)(Solv: water (7732-18-5))
• 沸点：
  520.2±40.0 °C(Predicted)
• 密度：
  1.432±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  78.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid
Synonyms: 3-Pyridin-4-yl-1H-pyrazole-5-carboxylic acid

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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: 5-Pyridin-4-yl-1H-pyrazole-3-carboxylic acid
CAS number: 197775-45-4

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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: C9H7N3O2
Molecular weight: 189.2

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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：

  5-(4-嘧啶)-1H-吡唑-3-羧酸 300.0 ℃ 、2.67 kPa 条件下， 生成 4-(1H-吡咯-3-基)吡啶
  参考文献：
  名称：

  Fabbrini, Farmaco, Edizione Scientifica, 1954, vol. 9, p. 603,609

  摘要：

  DOI：
• 作为产物：
  描述：

  4-乙酰吡啶 在 盐酸 、 hydrazine hydrate 、 sodium hydride 、 溶剂黄146 、 N,N-二甲基甲酰胺 作用下， 以 水 、 paraffin oil 为溶剂， 反应 21.5h， 生成 5-(4-嘧啶)-1H-吡唑-3-羧酸
  参考文献：
  名称：

  一种新颖的基于吡啶-吡唑的选择性“关断”荧光化学传感器，用于Fe（III）离子

  摘要：

  设计了一种新型的基于吡啶-吡唑的“关”型荧光化学传感器，即5-N-（吡啶-2-基）-3-（吡啶-4-基）-1H-吡唑-5-羧酰胺（PPPC），合成，并通过NMR，ESI-MS和FT-IR光谱技术很好地表征。紫外可见吸收和荧光光谱研究表明，PPPC对DMSO / H 2 O溶液（9：1，v / v）中的Fe 3+离子具有比其他金属离子更高的选择性和敏感性。的结合常数（K）PPPC为Fe 3+被计算为5.1×10 -2 M和6.1×10 -2分别使用UV-vis和荧光分光光度计米Benesi-希尔德布兰德图。的检出限通过紫外-可见光和荧光滴定法进一步测定了Fe 3+的PPPC为57 nM和88 nM。此外，通过DFT研究证实了Fe 3+与PPPC的结合机理。

  DOI：

  10.1016/j.jphotochem.2018.11.033

文献信息

• [EN] SUBSTITUTED 4,5,6,7-TETRAHYDRO-PYRAZOLO[1,5-a]PYRAZINE DERIVATIVES AND 5,6,7,8-TETRAHYDRO-4H-PYRAZOLO[1,5-a][1,4]DIAZEPINE DERIVATIVES AS ROS1 INHIBITORS<br/>[FR] DÉRIVÉS 4,5,6,7-TÉTRAHYDRO-PYRAZOLO[1,5-A]PYRAZINE SUBSTITUÉS ET DÉRIVÉS 5,6,7,8-TÉTRAHYDRO-4H-PYRAZOLO[1,5-A][1,4]DIAZÉPINE UTILISÉS COMME INHIBITEURS DE ROS1
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2015144799A1

  公开（公告）日：2015-10-01

  The present invention relates to substituted 4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrazine derivatives and 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine derivatives of formula (I) wherein the variables have the meaning defined in the claims. The compounds according to the present invention are useful as ROS 1 inhibitors. The invention further relates to processes for preparing such novel compounds, pharmaceutical compositions comprising said compounds as an active ingredient as well as the use of said compounds as a medicament.

  本发明涉及取代的4,5,6,7-四氢吡唑并[1,5-a]吡嗪衍生物和5,6,7,8-四氢-4H-吡唑并[1,5-a][1,4]二氮杂环衍生物的公式(I)中的变量具有权利要求中定义的含义。根据本发明的化合物可用作ROS 1抑制剂。本发明还涉及制备这种新化合物的方法，包含所述化合物作为活性成分的药物组合物，以及将所述化合物用作药物的用途。
• A novel pyridine-pyrazole based selective "turn-off" fluorescent chemosensor for Fe(III) ions
  作者：P. Madhu、P. Sivakumar

  DOI：10.1016/j.jphotochem.2018.11.033

  日期：2019.2

  The binding constant (K) of PPPC with Fe3+ was calculated to be 5.1 × 10−2 M and 6.1 × 10−2 M from Benesi-Hildebrand plot using UV–vis and fluorescence spectrophotometer respectively. The detection limit of PPPC for Fe3+ was further determined as 57 nM and 88 nM by UV–vis and fluorescence titrations. Moreover, the binding mechanism of Fe3+ with PPPC was confirmed by DFT study.

  设计了一种新型的基于吡啶-吡唑的“关”型荧光化学传感器，即5-N-（吡啶-2-基）-3-（吡啶-4-基）-1H-吡唑-5-羧酰胺（PPPC），合成，并通过NMR，ESI-MS和FT-IR光谱技术很好地表征。紫外可见吸收和荧光光谱研究表明，PPPC对DMSO / H 2 O溶液（9：1，v / v）中的Fe 3+离子具有比其他金属离子更高的选择性和敏感性。的结合常数（K）PPPC为Fe 3+被计算为5.1×10 -2 M和6.1×10 -2分别使用UV-vis和荧光分光光度计米Benesi-希尔德布兰德图。的检出限通过紫外-可见光和荧光滴定法进一步测定了Fe 3+的PPPC为57 nM和88 nM。此外，通过DFT研究证实了Fe 3+与PPPC的结合机理。
• N-Methylanilide and N-methylbenzamide derivatives as phosphodiesterase 10A (PDE10A) inhibitors
  作者：John Paul Kilburn、Jan Kehler、Morten Langgård、Mette N. Erichsen、Sebastian Leth-Petersen、Mogens Larsen、Claus Tornby Christoffersen、Jacob Nielsen

  DOI：10.1016/j.bmc.2013.07.030

  日期：2013.10

  PDE10A is a recently identified phosphodiesterase with a quite remarkable localization since the protein is abundant only in brain tissue. Based on this unique localization, research has focused extensively on using PDE10A modulators as a novel therapeutic approach for dysfunction in the basal ganglia circuit including Parkinson’s disease, Huntington’s disease, schizophrenia, addiction and obsessive

  PDE10A是最近发现的一种磷酸二酯酶，具有相当显着的定位，因为该蛋白质仅在脑组织中含量很高。基于这种独特的定位，研究广泛集中在使用PDE10A调节剂作为基底神经节功能障碍的新型治疗方法，包括帕金森氏病，亨廷顿氏病，精神分裂症，成瘾和强迫症。药物化学研究确定N-甲基-N- [4-（喹啉-2-基甲氧基）-苯基]-异烟酰胺（8）为纳摩尔PDE10A抑制剂。随后的Lead-optimization程序确定了类似的N-甲基苯胺及其相应的N-甲基苯甲酰胺（29作为有效的PDE10A抑制剂，同时发现了一些有趣且出乎意料的结合模式。
• [EN] HETEROCYCLIC COMPOUNDS AS KINASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES À UTILISER EN TANT QU'INHIBITEURS DE KINASES
  申请人：TRANSLATIONAL DRUG DEV LLC

  公开号：WO2018094362A1

  公开（公告）日：2018-05-24

  The present invention is directed to certain amides and heterocyclic compounds. The present invention also relates to uses of these compounds to treat several diseases including autoimmune disorders, cardiovascular disorders, inflammation, central nervous system disorders, arterial thrombotic disorders, fibrotic disorders, glaucoma, and neoplastic disorders.

  本发明涉及某些酰胺和杂环化合物。本发明还涉及利用这些化合物治疗多种疾病，包括自身免疫性疾病、心血管疾病、炎症、中枢神经系统疾病、动脉血栓性疾病、纤维化疾病、青光眼和肿瘤性疾病。
• [EN] SUBSTITUTED N-PHENYL-BIPYRROLIDINE CARBOXAMIDES AND THERAPEUTIC USE THEREOF<br/>[FR] CARBOXAMIDES DE N-PHÉNYL-BIPYRROLIDINE SUBSTITUÉS ET LEUR UTILISATION THÉRAPEUTIQUE
  申请人：SANOFI AVENTIS

  公开号：WO2009052062A1

  公开（公告）日：2009-04-23

  The present invention discloses and claims a series of substituted N-phenyl-bipyrrolidine carboxamides of formula (I) as described herein. More specifically, the compounds of this invention are modulators of H3 receptors and are, therefore, useful as pharmaceutical agents, especially in the treatment and/or prevention of a variety of diseases modulated by H3 receptors including diseases associated with the central nervous system. Additionally, this invention also discloses methods of preparation of substituted N-phenyl-bipyrrolidine carboxamides and intermediates therefor.

  本发明公开并声明了一系列取代的N-苯基双吡咯烷羧酰胺，其化学式为(I)。更具体地说，本发明的化合物是H3受体的调节剂，因此在治疗和/或预防包括与中枢神经系统相关的多种H3受体调节的疾病中，特别是作为药物剂形具有用途。此外，本发明还公开了制备取代的N-苯基双吡咯烷羧酰胺及其中间体的方法。