5-(2,4-二氯苯基)-4H-吡唑-3-羧酸 | 78874-27-8

• 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-(2,4-二氯苯基)-4H-吡唑-3-羧酸
• 英文名称: 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
• 英文别名: 5-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
• CAS: 78874-27-8
• 化学式: C₁₀H₆Cl₂N₂O₂
• mdl: MFCD03030189
• 分子量: 257.076
• InChiKey: WCZPMEQHESUUAM-UHFFFAOYSA-N

物化性质

• 熔点：
  214 °C(Solv: ethanol (64-17-5))
• 沸点：
  512.3±50.0 °C(Predicted)
• 密度：
  1.580±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  16
• 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：
  66
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(2,4-Dichlorophenyl)-1h-pyrazole-3-carboxylic acid
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: 5-(2,4-Dichlorophenyl)-1h-pyrazole-3-carboxylic acid
CAS number: 78874-27-8

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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: C10H6Cl2N2O2
Molecular weight: 257.1

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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, 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：

  5-(2,4-二氯苯基)-4H-吡唑-3-羧酸 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 肼 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbohydrazide
  参考文献：
  名称：

  Design and synthesis of pyrazole derivatives as potent and selective inhibitors of tissue-nonspecific alkaline phosphatase (TNAP)

  摘要：

  Tissue-nonspecific alkaline phosphatase (TNAP) plays a central role in regulating extracellular matrix calcification during bone formation and growth. High-throughput screening (HTS) for small molecule TNAP inhibitors led to the identification of hits in the sub-micromolar potency range. We report the design, synthesis and in vitro evaluation of a series of pyrazole derivatives of a screening hit which are potent TNAP inhibitors exhibiting IC50 values as low as 5 nM. A representative of the series was characterized in kinetic studies and determined to have a mode of inhibition not previously observed for TNAP inhibitors. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2008.10.107
• 作为产物：
  描述：

  5-(2,4-Dichloro-phenyl)-4-hydroxy-3,4-dihydro-2H-pyrazole-3-carboxylic acid 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 10.0h， 以65%的产率得到5-(2,4-二氯苯基)-4H-吡唑-3-羧酸
  参考文献：
  名称：

  Elkasaby, M. A.; Noureldin, N. A., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 5, p. 366 - 368

  摘要：

  DOI：

文献信息

• HETEROCYCLIC COMPOUND AND p27Kip1 DEGRADATION INHIBITOR
  申请人：Uchida Hiroshi

  公开号：US20130079306A1

  公开（公告）日：2013-03-28

  A novel heterocyclic compound or a salt thereof useful for selectively inhibiting the degradation of p27 Kip1 is provided. The compound or the salt thereof is represented by the following formula (1): wherein A represents an alkyl group, a cycloalkyl group, an aryl group or a heterocyclic group, the group A may have a substituent; the ring B represents a 5- to 8-membered monocyclic heterocyclic ring or a condensed ring containing the monocyclic heterocyclic ring, the ring B may have a substituent; the ring C represents an aromatic ring, the ring C may have a substituent; L represents a linker comprising a main chain having 3 to 5 atoms selected from the group consisting of a carbon atom, a nitrogen atom, an oxygen atom and a sulfur atom, wherein at least one atom in the main chain is a hetero atom selected from the group consisting of a nitrogen atom, an oxygen atom and a sulfur atom, the linker L may have a substituent; and n is 0 or 1.

  提供了一种新型杂环化合物或其盐，用于选择性地抑制p27Kip1的降解。该化合物或其盐由以下式（1）表示：其中A代表烷基、环烷基、芳基或杂环基，基团A可能有取代基；环B代表5至8成员的单环杂环环或包含该单环杂环环的缩合环，环B可能有取代基；环C代表芳香环，环C可能有取代基；L代表包含3至5个原子的主链的连接物，所述原子选自碳原子、氮原子、氧原子和硫原子组成的群，其中主链中的至少一个原子是选自氮原子、氧原子和硫原子组成的杂原子，连接物L可能有取代基；n为0或1。
• [EN] NOVEL NK-3 RECEPTOR SELECTIVE ANTAGONIST COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN NK-3 RECEPTORS MEDIATED DISORDERS<br/>[FR] NOUVEAUX COMPOSÉS ANTAGONISTES SÉLECTIFS DU RÉCEPTEUR NK-3, COMPOSITION PHARMACEUTIQUE ET MÉTHODES POUR UNE UTILISATION DANS DES TROUBLES À MÉDIATION PAR DES RÉCEPTEURS NK-3
  申请人：EUROSCREEN SA

  公开号：WO2011121137A1

  公开（公告）日：2011-10-06

  The present invention is directed to novel compounds of formula I and their use as therapeutic compounds.

  本发明涉及公式I的新化合物及其作为治疗化合物的用途。
• NOVEL NK-3 RECEPTOR SELECTIVE ANTAGONIST COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN NK-3 RECEPTORS MEDIATED DISORDERS
  申请人：Euroscreen S.A.

  公开号：US20130023530A1

  公开（公告）日：2013-01-24

  The present invention is directed to novel compounds of formula I and their use as therapeutic compounds.

  本发明涉及一种新型化合物I的使用作为治疗化合物。
• Heterocyclic compound and p27Kip1 degradation inhibitor
  申请人：Uchida Hiroshi

  公开号：US09200008B2

  公开（公告）日：2015-12-01

  A novel heterocyclic compound or a salt thereof useful for selectively inhibiting the degradation of p27Kip1 is provided. The compound or the salt thereof is represented by the following formula (1): wherein A represents an alkyl group, a cycloalkyl group, an aryl group or a heterocyclic group, the group A may have a substituent; the ring B represents a 5- to 8-membered monocyclic heterocyclic ring or a condensed ring containing the monocyclic heterocyclic ring, the ring B may have a substituent; the ring C represents an aromatic ring, the ring C may have a substituent; L represents a linker comprising a main chain having 3 to 5 atoms selected from the group consisting of a carbon atom, a nitrogen atom, an oxygen atom and a sulfur atom, wherein at least one atom in the main chain is a hetero atom selected from the group consisting of a nitrogen atom, an oxygen atom and a sulfur atom, the linker L may have a substituent; and n is 0 or 1.

  提供了一种新的杂环化合物或其盐，用于选择性地抑制p27Kip1的降解。该化合物或其盐由以下式子(1)表示：其中，A表示烷基、环烷基、芳基或杂环基，基团A可以有取代基；环B表示5-至8-成员的单环杂环或含有单环杂环的紧缩环，环B可以有取代基；环C表示芳环，环C可以有取代基；L表示链连接物，包括由碳、氮、氧和硫原子中选择的3至5个原子构成的主链，其中主链中的至少一个原子是选择自氮、氧和硫原子的杂原子，链连接物L可以有取代基；n为0或1。
• NK-3 receptor selective antagonist compounds, pharmaceutical composition and methods for use in NK-3 receptors mediated disorders
  申请人：Ogeda SA

  公开号：US10065960B2

  公开（公告）日：2018-09-04

  The present invention is directed to novel compounds of formula I and their use as therapeutic compounds.

  本发明涉及式 I 的新型化合物 及其作为治疗化合物的用途。