2-氨基-4’-氟苯乙酮盐酸盐 | 456-00-8

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-氨基-4’-氟苯乙酮盐酸盐
• 中文别名: 氯化[2-(4-氟苯基)-2-氧代-乙基]铵；氯化[2-(4-氟苯基)-2-氧代乙基]铵；2-氨基-4'-氟苯乙酮盐酸盐；α-氨基对氟苯乙酮盐酸盐；2-氨基-1-（4-氟苯基）-苯乙酮盐酸盐；2-氨基-1-(4-氟苯基)乙酮盐酸盐；氯化[2-（4-氟苯基）-2-氧代-乙基]铵；ALPHA-氨基对氟苯乙酮盐酸盐；氯化[2-（4-氟苯基）-2-氧代乙基]铵；Α-氨基对氟苯乙酮盐酸盐；2-氨基-1-（4-氟苯基）乙酮盐酸盐；A-氨基对氟苯乙酮盐酸盐；2,-胺基-4-氟苯乙酮盐酸盐；2-氨基-1-(4-氟苯基)-苯乙酮盐酸盐；2-氨基对氟苯乙酮盐酸盐；2-氨基-4-氟苯乙酮盐酸盐
• 英文名称: 2-amino-4'-fluoroacetophenone hydrochloride
• 英文别名: 2-amino-1-(4-fluorophenyl)ethanone hydrochloride；2-amino-1-(4-fluorophenyl)ethan-1-one hydrochloride；2-(4-fluorophenyl)-2-oxoethan-1-aminium chloride；2-(4-Fluoro-phenyl)-2-oxo-ethyl-ammonium chloride；[2-(4-fluorophenyl)-2-oxoethyl]azanium;chloride
• CAS: 456-00-8
• 化学式: C₈H₈FNO*ClH
• mdl: MFCD00193059
• 分子量: 189.617
• InChiKey: KQROOJFZQSQJMM-UHFFFAOYSA-N

物化性质

• 熔点：
  235-238

计算性质

• 辛醇/水分配系数(LogP)：
  0.75
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  43.1
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2922399090
• 危险品标志：
  Xi
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Amino-4’-fluoroacetophenone, HCl
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: 2-Amino-4’-fluoroacetophenone, HCl
CAS number: 456-00-8

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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: C8H8FNO.ClH
Molecular weight: 189.6

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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, hydrogen fluoride.

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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：

  2-氨基-4’-氟苯乙酮盐酸盐 在 盐酸 、 sodium hydroxide 作用下， 以 二氯甲烷 为溶剂， 反应 67.0h， 生成 1-methyl-2-(methylthio)-4-(4-fluorophenyl)-5-(1-carbethoxy-1,4-dihydro-4-pyridyl)imidazole
  参考文献：
  名称：

  Synthetic and mechanistic studies on the preparation of pyridyl-substituted imidazothiazoles

  摘要：

  DOI：

  10.1021/jo00253a012
• 作为产物：
  描述：

  4-氟苯乙酮 在 盐酸 、 sodium azide 、 palladium on activated charcoal 、 四丁基溴化铵 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 、 丙酮 为溶剂， 反应 5.0h， 生成 2-氨基-4’-氟苯乙酮盐酸盐
  参考文献：
  名称：

  鉴定新型苯甲酰肼衍生物作为neddylation途径激活剂以抑制体外肿瘤进展

  摘要：

  Neddylation 修饰在许多类型的人类肿瘤中经常过度表达。因此，靶向neddylation途径已被确定为可行的抗癌治疗策略。 NEDD8 激活酶 (NAE) 在多种细胞功能中发挥着至关重要的作用。在这里，开发、生产了一个新的哌啶类似物文库，并评估了其对 A549、MGC-803、MCF-7KYSE-30 细胞系的抗增殖功效。基于细胞的机制研究表明，带有苯甲酰肼基序的IIb-10可以通过抑制 NEDD8 激活酶来选择性抑制 Cullin1 和 Cullin3 的 Neddylation 修饰，然后通过相互作用导致 UBC12-NEDD8 复合物水平呈剂量依赖性降低。直接与NAE1。细胞机制阐明化合物IIb-10能够使 MGC-803 细胞的细胞周期停止在 G2/M 期并引发细胞凋亡。总而言之，酰肼连接的哌啶衍生物可能是作为开发高效neddylation抑制剂的先导化合物的有前途的候选者。

  DOI：

  10.1007/s00044-024-03193-4

文献信息

• [EN] METALLOENZYME INHIBITOR COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE MÉTALLOENZYMES
  申请人：VPS 3 INC

  公开号：WO2018165520A1

  公开（公告）日：2018-09-13

  Provided are compounds having HDAC6 modulating activity, and methods of treating diseases, disorders or symptoms thereof mediated by HDAC6.

  提供具有HDAC6调节活性的化合物，以及通过HDAC6介导的治疗疾病、疾病或症状的方法。
• Pd-Catalyzed Decarboxylative Olefination: Stereoselective Synthesis of Polysubstituted Butadienes and Macrocyclic P-glycoprotein Inhibitors
  作者：Bichao Song、Peipei Xie、Yingzi Li、Jiping Hao、Lu Wang、Xiangyang Chen、Zhongliang Xu、Haitian Quan、Liguang Lou、Yuanzhi Xia、K. N. Houk、Weibo Yang

  DOI：10.1021/jacs.0c00078

  日期：2020.6.3

  The efficient and stereoselective synthesis of polysubstituted butadienes, especially the multifunctional butadiene, represents a great challenge in organic synthesis. Herein, we wish to report a distinctive Pd(0) car-bene-initiated decarboxylative olefination approach that enables the direct coupling of diazo esters with vinylethylene carbonates (VECs), vinyl oxazolidinones, or vinyl benzoxazinones

  多取代丁二烯尤其是多功能丁二烯的高效立体选择性合成是有机合成中的一大挑战。在此，我们希望报告一种独特的 Pd(0) 碳烯引发的脱羧烯化方法，该方法能够将重氮酯与乙烯基碳酸亚乙酯 (VEC)、乙烯基恶唑烷酮或乙烯基苯并恶嗪酮直接偶联，以提供醇、胺或苯胺。含有 1,3-二烯，产率中等至高，具有出色的立体选择性。该协议具有操作简单、反应条件温和、底物范围广泛和可扩展性等特点。值得注意的是，分离并表征了一种结构独特的烯丙基 Pd(II) 中间体。DFT 计算和控制实验表明，稀有的 Pd(0) 卡宾中间体可能参与该反应。此外，作为新型构件的多取代丁二烯前所未有地组装成大环化合物，有效抑制了 P-糖蛋白 (P-gp)，并以 190 倍的速度显着逆转了癌细胞的多药耐药性。
• [EN] ANTIBACTERIAL BENZOIC ACID DERIVATIVES<br/>[FR] DERIVES D'ACIDES BENZOIQUES ANTIBACTERIENS
  申请人：UPJOHN CO

  公开号：WO2004018428A1

  公开（公告）日：2004-03-04

  The invention provides antimicrobial agents and methods of using the agents for sterilization, sanitation, antisepsis, disinfection, and treatment of infections in mammals.

  这项发明提供了抗菌剂和使用这些剂进行哺乳动物的消毒、卫生、防腐、消毒和治疗感染的方法。
• Synthesis of 8-cyano-1,4-dihydro-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylic acids as potential antimicrobial agents
  作者：Ghassan M. Abdalla、J. Walter Sowell

  DOI：10.1002/jhet.5570240201

  日期：1987.3

  The preparation of a variety of 8-cyano-1,4-dihydro-7-phenyl-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylicacids and 8-cyano-1,4-dihydro-7-p-fluorophenyl-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylic acids is described.

  各种8-氰基-1,4-二氢-7-苯基-4-氧代吡咯的制备[1,2一]嘧啶-3- carboxylicacids和8-氰基-1,4-二氢-7- p -描述了氟苯基-4-氧代吡咯并[1,2- a ]嘧啶-3-羧酸。
• 1-[[[5-(Substituted
  申请人：Morton-Norwich Products, Inc.

  公开号：US04049650A1

  公开（公告）日：1977-09-20

  A series of 1-[[[5-(substituted phenyl-2-oxazolyl]methylene]amino]-2,4-imidazolidinediones are useful as muscle relaxants.

  一系列1-[[[5-(取代苯基-2-噁唑基]亚甲基)氨基]-2,4-咪唑烷二酮可用作肌肉松弛剂。