(4-氟二苯-3-基)胺HCL | 10540-45-1

• 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-氟二苯-3-基)胺HCL
• 中文别名: 3-(4-氟苯基)苯胺
• 英文名称: 4'-fluoro-[1,1'-biphenyl]-3-amine
• 英文别名: 3-(4-fluorophenyl)aniline
• CAS: 10540-45-1
• 化学式: C₁₂H₁₀FN
• mdl: MFCD06739428
• 分子量: 187.217
• InChiKey: ILWUJLSKEHCTSA-UHFFFAOYSA-N

物化性质

• 沸点：
  338.6±25.0 °C(Predicted)
• 密度：
  1.161±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2921499090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(4-Fluorophenyl)aniline
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: 3-(4-Fluorophenyl)aniline
CAS number: 10540-45-1

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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: C12H10FN
Molecular weight: 187.2

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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, 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：

  (4-氟二苯-3-基)胺HCL 在 palladium on carbon 、 氢气 、 N,N-二甲基苯胺 作用下， 以 甲醇 为溶剂， 20.0~170.0 ℃ 、344.75 kPa 条件下， 反应 4.42h， 生成 6-((4′-fluoro-[1,1′-biphenyl]-3-yl)amino)-3-hydroxypyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  3-Hydroxypyrimidine-2,4-diones作为与HIV逆转录酶相关的RNase H的选择性活性位点抑制剂：设计，合成和生化评估

  摘要：

  人类免疫缺陷病毒（HIV）逆转录酶（RT）相关的核糖核酸酶H（RNase H）仍然是未经验证的抗病毒靶标。特异性靶向HIV RNase H的主要挑战来自对RT聚合酶（pol）和整合酶（IN）链转移（ST）抑制作用的普遍缺乏选择性。我们在此报告了三种新颖的3-羟基嘧啶-2,4-二酮（HPD）亚型的合成和生化评估，这些亚型经过精心设计以实现选择性RNase H抑制。生化研究表明，具有N-1甲基的两个亚型（9和10）在低微摩尔范围内抑制RNase H，而未显着抑制RT聚合酶，而N-1未取代的亚型11在亚微摩尔范围内抑制RNase H，在低微摩尔范围内抑制RT聚合酶。亚型11在HIV-1 INST分析中也表现出明显降低的抑制作用，在细胞生存力分析中没有明显的细胞毒性，这表明它可能适合进一步的结构-活性关系（SAR），以鉴定具有抗病毒活性的RNase H抑制剂。

  DOI：

  10.1021/acs.jmedchem.5b01879
• 作为产物：
  描述：

  1-(4-氟苯基)-3-硝基苯 在 铁粉 、 氯化铵 作用下， 以 乙醇 为溶剂， 生成 (4-氟二苯-3-基)胺HCL
  参考文献：
  名称：

  通过基于结构的虚拟筛选发现联苯磺酰胺作为新型 β-N-乙酰基-d-己糖胺酶抑制剂

  摘要：

  由于抗性的发展，总是需要新的杀虫靶标。的Hex1，一个β- Ñ乙酰基d氨基己糖苷酶在识别亚洲玉米螟（亚洲玉米螟），是参与昆虫几丁质分解代谢并已证明对于杀虫剂发展的理想靶标。在这项研究中，基于结构的虚拟筛选，结构简化，和生物学评价用于显示与联苯磺酰胺骨架有很大的潜力作为化合物中Hex1抑制剂。具体而言，化合物10k、10u和10v具有K i值分别为 4.30、3.72 和 4.56 μM，因此，它们比一些报道的非糖基抑制剂更有效，例如粘液素 B 1 ( K i = 26 μM)、小檗碱 ( K i = 12 μM)、2 ( K i = 11.2 μM)，和3 ( K i= 28.9 微米）。此外，抑制动力学评估表明，目标化合物在底物方面是竞争性抑制剂，并且基于毒性预测，它们中的大多数具有有效的药物特性。所得结果表明，联苯磺酰胺骨架具有化学结构简单、合成易处理、活性强、毒性低等特点，在以Hex1

  DOI：

  10.1021/acs.jafc.1c01642

文献信息

• Novel Diarylurea Based Allosteric Modulators of the Cannabinoid CB1 Receptor: Evaluation of Importance of 6-Pyrrolidinylpyridinyl Substitution
  作者：Thuy Nguyen、Nadezhda German、Ann M. Decker、Tiffany L. Langston、Thomas F. Gamage、Charlotte E. Farquhar、Jun-Xu Li、Jenny L. Wiley、Brian F. Thomas、Yanan Zhang

  DOI：10.1021/acs.jmedchem.7b00707

  日期：2017.9.14

  Allosteric modulators of the cannabinoid CB1 receptor have recently been reported as an alternative approach to modulate the CB1 receptor for therapeutic benefits. In this study, we report the design and synthesis of a series of diarylureas derived from PSNCBAM-1 (2). Similar to 2, these diarylureas dose-dependently inhibited CP55,940-induced intracellular calcium mobilization and [35S]GTP-γ-S binding

  最近有报道称，大麻素CB1受体的变构调节剂是调节CB1受体的另一种治疗方法。在这项研究中，我们报告了一系列源自PSNCBAM-1（2）的二芳基脲的设计和合成。与2相似，这些二芳基脲剂量依赖性地抑制CP55,940诱导的细胞内钙动员和[ 35 S]GTP-γ-S结合，同时增强[ 3 H] CP55,940与CB1受体的结合。结构-活性关系研究表明2的吡啶基环可以被其他芳族环取代，而CB1变构调节不需要吡咯烷基环。34（RTICBM-74）在所有体外测定中的功效均与2相似，但对大鼠肝微粒体的代谢稳定性显着提高。更重要的是，在减轻大鼠熄灭的可卡因寻求行为的恢复方面，34比2更有效，证明了该二芳基脲系列有潜力成为可卡因成瘾复发治疗发展的有希望的候选者。
• [EN] DIARYLUREAS AS CB1 ALLOSTERIC MODULATORS<br/>[FR] DIARYLURÉES EN TANT QUE MODULATEURS ALLOSTÉRIQUES DE CB1
  申请人：RTI INT

  公开号：WO2018209030A1

  公开（公告）日：2018-11-15

  The present invention provides novel diarylurea derivatives (compounds of formula (I)) and their uses. The compounds of the present invention are demonstrated to be allosteric modulators of the CB1 receptor, and therefore useful for the treatment of diseases and conditions mediated by CB1.

  本发明提供了新颖的二芳基脲衍生物（式（I）化合物）及其用途。本发明的化合物被证明是CB1受体的变构调节剂，因此对于治疗由CB1介导的疾病和症状是有用的。
• Pd/mannose promoted tandem cross coupling-nitro reduction: expedient synthesis of aminobiphenyls and aminostilbenes
  作者：Sandeep Rohilla、Pradeep Pant、Nidhi Jain

  DOI：10.1039/c5ra04129e

  日期：——

  d-Mannose as a ligand for Pd catalyzed cross-coupling, and as a hydrogen source for nitro reduction in a modular one-pot cross coupling-nitro reduction sequence.

  d-甘露糖作为钯催化的交叉偶联反应的配体，以及作为模块化的一锅交叉偶联-硝基还原序列中的氢源。

• Design, Synthesis, and Structure–Activity Relationship of 7-Propanamide Benzoxaboroles as Potent Anticancer Agents
  作者：Jiong Zhang、Jinyi Zhang、Guiyun Hao、Weixiang Xin、Fei Yang、Mingyan Zhu、Huchen Zhou

  DOI：10.1021/acs.jmedchem.9b00736

  日期：2019.7.25

  excellent antimicrobial activities with tavaborole approved in 2014 as an antifungal drug. Although urgently needed, the investigation of benzoxaboroles as anticancer agents has been lacking so far. In this study, we report the design, synthesis, and anticancer structure-activity relationship of a series of 7-propanamide benzoxaboroles. Compounds 103 and 115 showed potent activity against ovarian cancer cells

  苯并氧杂硼酸酯是具有独特理化性质的一类新型生物活性分子，已被证明具有优异的抗菌活性，他瓦伯罗在2014年被批准用作抗真菌药。尽管迫切需要，但到目前为止，尚未对苯并恶草硼烷作为抗癌剂进行研究。在这项研究中，我们报告了一系列7-丙酰胺苯并x硼烷的设计，合成和抗癌结构-活性的关系。化合物103和115对卵巢癌细胞显示出强大的活性，IC50值分别为33和21 nM。这些化合物诱导了细胞凋亡，并且有效地抑制了集落形成。此外，它们在卵巢肿瘤异种移植小鼠模型中也显示出优异的功效。
• [EN] SUBSTITUTED N-([1,1'-BIPHENYL]-3-YL)-[1,1'-BIPHENYL]-3-CARBOXAMIDE ANALOGS AS INHIBITORS FOR BETA-CATENIN/B-CELL LYMPHOMA 9 INTERACTIONS<br/>[FR] ANALOGUES DE N-([1,1'-BIPHÉNYL]-3-YL)-[1,1'-BIPHÉNYL]-3-CARBOXAMIDE SUBSTITUÉ UTILISÉS EN TANT QU'INHIBITEURS DES INTERACTIONS BÊTA-CATÉNINE/LYMPHOME À CELLULES B 9
  申请人：UNIV UTAH RES FOUND

  公开号：WO2016168524A1

  公开（公告）日：2016-10-20

  In one aspect, the invention relates to substituted N-([1,1'-biphenyl]-3-yl)-[1,1'- biphenyl]-3-carboxamide analogues, derivatives thereof, and related compound; synthetic methods for making the compounds; pharmaceutical compositions comprising the compounds; and methods of treating disorders, e.g., various tumors and cancers, associated with β-Catenin/BCL9 protein-protein interaction dysfunction using the compounds and compositions. This abstract is intended as a scanning tool for purposes of searching in the particular art and is not intended to be limiting of the present invention.

  在一个方面，该发明涉及替代N-([1,1'-联苯基]-3-基)-[1,1'-联苯基]-3-羧酰胺类似物，其衍生物以及相关化合物；制备这些化合物的合成方法；包括这些化合物的药物组合物；以及使用这些化合物和组合物治疗与β-Catenin/BCL9蛋白质相互作用功能障碍相关的疾病，例如各种肿瘤和癌症的方法。本摘要旨在作为在特定领域进行搜索的扫描工具，并不打算限制本发明。