1-苯基-1H-吡唑-4-甲醛 | 54605-72-0

• 物质功能分类: 有机原料 - 醛类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-苯基-1H-吡唑-4-甲醛
• 中文别名: 1-苯基吡唑-4-甲醛；N-苯基吡唑-4-甲醛
• 英文名称: 1-phenyl-1H-pyrazole-4-carbaldehyde
• 英文别名: 1-phenylpyrazole-4-carbaldehyde；4-formyl-1-phenylpyrazole；1-phenyl-1H-pyrazole-4-carboxaldehyde
• CAS: 54605-72-0
• 化学式: C₁₀H₈N₂O
• mdl: MFCD02179568
• 分子量: 172.186
• InChiKey: PHVRLPFVPVKYOI-UHFFFAOYSA-N

物化性质

• 熔点：
  84-88 °C
• 沸点：
  312.7±15.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)
• 溶解度：
  溶于甲苯

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  13
• 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：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933199090
• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存放于惰性气体中，避免接触空气。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Phenyl-1H-pyrazole-4-carbaldehyde
Synonyms: 1-Phenyl-1H-pyrazole-4-carboxaldehyde

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 1-Phenyl-1H-pyrazole-4-carbaldehyde
CAS number: 54605-72-0

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels, refrigerated.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C10H8N2O
Molecular weight: 172.2

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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：

  1-苯基-1H-吡唑-4-甲醛 在 sodium tetrahydroborate 、 氯化亚砜 、 乙醇 作用下， 以 二氯甲烷 为溶剂， 反应 19.0h， 生成 4-氯甲基-1-苯基-1H-吡唑
  参考文献：
  名称：

  [EN] CULLIN-RING E3 UBIQUITIN LIGASE 4 INHIBITOR COMPOUNDS AND METHODS OF THEIR USE
  [FR] COMPOSÉS INHIBITEURS DE L'E3 UBIQUITINE LIGASE 4 DE TYPE CULLINE-RING ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  本文披露了一些抑制Cullin-RING E3泛素连接酶4的化合物，一种抑制细胞内Cullin-RING E3泛素（Ub）连接酶（CRL）催化活性的方法，包含该抑制剂化合物的组合物，一种治疗肿瘤的方法，以及一种治疗癌症患者的方法。

  公开号：

  WO2022165432A1
• 作为产物：
  描述：

  4-氯甲基-1-苯基-1H-吡唑 在 乌洛托品 、 溶剂黄146 作用下， 生成 1-苯基-1H-吡唑-4-甲醛
  参考文献：
  名称：

  1-苯基吡唑衍生物的制备及性质

  摘要：

  DOI：

  10.1039/jr9540002293

文献信息

• The ruthenium-catalyzed <i>meta</i>-selective C–H nitration of various azole ring-substituted arenes
  作者：Dong Zhang、Di Gao、Jinlin Cai、Xiaoyu Wu、Hong Qin、Kai Qiao、Chengkou Liu、Zheng Fang、Kai Guo

  DOI：10.1039/c9ob01930h

  日期：——

  The efficient and gentle ruthenium-catalyzed meta-selective C_Ar–H nitration of azole ring substituted arenes has been developed.

  我们开发了一种高效且温和的钌催化的对取代芳烃的唑环进行间位-选择性的C_Ar–H硝化的方法。

• Chemoselective three-component synthesis of homoallylic azides using an FeCl3 catalyst
  作者：Suman Pramanik、Prasanta Ghorai

  DOI：10.1039/c3ra42821d

  日期：——

  A one-pot, three-component synthesis of homoallylic azides from corresponding aldehydes, TMS-allyl, and TMS-N3 has been developed for the first time using an FeCl3 catalyst. The aromatic and hetero-aromatic aldehydes provided the corresponding homoallylic azides with excellent chemoselectivity. This direct azido-allylation process is also readily scalable (1–28 mmol). The mechanism of the process is proposed. Finally, the selective as well as simultaneous functionalization of homoallylic azides has also been exemplified.

  首次开发了一种使用FeCl3催化剂的一锅法三组分合成同烯丙基叠氮化合物，原料为相应的醛、TMS-烯丙基和TMS-N3。芳香醛和杂芳香醛提供了相应的同烯丙基叠氮化合物，具有优异的化学选择性。这种直接的叠氮-烯丙基化反应也能够很容易地放大到1～28毫摩尔规模。提出了该反应的机理。最后，还举例说明了同烯丙基叠氮化合物的选择性和同时功能化。
• [EN] INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND/OR TRYPTOPHAN 2,3-DIOXYGENASE<br/>[FR] INHIBTEURS DE L'INDOLÉAMINE 2,3-DIOXYGÉNASE ET/OU DU TRYPTOPHANE DIOXYGÉNASE
  申请人：IDORSIA PHARMACEUTICALS LTD

  公开号：WO2019138107A1

  公开（公告）日：2019-07-18

  The present invention relates to compounds of Formula (I) inhibiting indoleamine 2,3-dioxygenase (IDO) and/or tryptophan 2,3-dioxygenase (TDO) enzymes. Further, their synthesis and their use as medicaments in inter alia the treatment of cancer is disclosed. Formula (I)

  本发明涉及抑制吲哚胺 2,3-二氧化酶（IDO）和/或色氨酸 2,3-二氧化酶（TDO）酶的化合物（I）。此外，还公开了它们的合成以及它们作为药物在治疗癌症等疾病中的用途。公式（I）
• [EN] SUBSTITUTED 5-METHYL-[1, 2, 4] TRIAZOLO [1,5-A) PYRIMIDIN-2-AMINE COMPOUNDS AS PDE2 INHIBITORS<br/>[FR] COMPOSÉS 5-MÉTHYL-[1, 2, 4]-TRIAZOLO-[1,5-A)-PYRIMIDIN-2-AMINES SUBSTITUÉS UTILISÉS COMME INHIBITEURS DE PDE2
  申请人：DART NEUROSCIENCE LLC

  公开号：WO2016073424A1

  公开（公告）日：2016-05-12

  The invention provides a chemical entity of Formula (I): (I), wherein R1, R2, R3, and R4, have any of the values described herein, and compositions comprising such chemical entities; methods of making them; and their use in a wide range of methods, including metabolic and reaction kinetic studies; detection and imaging techniques; radioactive treatments; modulating and treating disorders mediated by PDE2 activity; treating neurological disorders, CNS disorders, dementia, neurodegenerative diseases, and trauma- dependent losses of function; treating stroke, including cognitive and motor deficits during stroke rehabilitation; facilitating neuroprotection and neurorecovery; enhancing the efficiency of cognitive and motor training; and treating peripheral disorders, including hematological, cardiovascular, gastroenterological, and dermatological disorders.

  该发明提供了化学实体的化学式(I): (I)，其中R1、R2、R3和R4具有本文所述的任何值，以及包含这种化学实体的组合物；制备它们的方法；以及它们在广泛的方法中的应用，包括代谢和反应动力学研究；检测和成像技术；放射性治疗；调节和治疗由PDE2活性介导的疾病；治疗神经系统疾病、中枢神经系统疾病、痴呆、神经退行性疾病和创伤相关的功能丧失；治疗中风，包括中风康复期间的认知和运动缺陷；促进神经保护和神经恢复；增强认知和运动训练的效率；以及治疗外周疾病，包括血液学、心血管学、胃肠学和皮肤病。
• [EN] TRIAZOLOPYRIDINE INHIBITORS OF MYELOPEROXIDASE<br/>[FR] INHIBITEURS, À BASE DE TRIAZOLOPYRIDINE, DE LA MYÉLOPEROXYDASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017040449A1

  公开（公告）日：2017-03-09

  The present invention provides compounds of Formula (I): wherein A is as defined in the specification, and compositions comprising any of such novel compounds. These compounds are myeloperoxidase (MPO) inhibitors and/or eosinophil peroxidase (EPX) inhibitors, which may be used as medicaments.

  本发明提供了化合物的结构式（I）：其中A如规范中定义，并包括任何此类新化合物的组合物。这些化合物是髓过氧化物酶（MPO）抑制剂和/或嗜酸性粒细胞过氧化物酶（EPX）抑制剂，可用作药物。