对异丙氧基苯胺盐酸盐 | 222637-85-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 对异丙氧基苯胺盐酸盐
• 英文名称: 4-isopropoxyaniline hydrochloride
• 英文别名: 4-isopropoxybenzenamine hydrochloride；4-i-propoxyaniline hydrochloride；4-Isopropoxy-phenylamine hydrochloride；4-propan-2-yloxyaniline;hydrochloride
• CAS: 222637-85-6
• 化学式: C₉H₁₃NO*ClH
• 分子量: 187.669
• InChiKey: YCCQIOBEVPAFOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.48
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  35.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2922299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Isopropoxyaniline 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: 4-Isopropoxyaniline HCl
CAS number: 222637-85-6

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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: C9H14ClNO
Molecular weight: 187.7

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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：

  对异丙氧基苯胺盐酸盐 在 盐酸 、 sodium azide 、 sodium nitrite 作用下， 生成 4-isopropoxyphenyl azide
  参考文献：
  名称：

  对-芳氧基和对烷氧基苯基硝酸re离子的光化学生成及其在水中的寿命

  摘要：

  本文描述了以下4X-C的水溶液照射产品和闪光光解的研究6 ħ 4 Ñ 3 [X =的MeO（12A），环氧乙烷（12B），镨我O（图12C），卜吨O（12D），C 6 H 5 O（12e），4-MeOC 6 H 4 O（12f），F，Cl]和4-甲氧基-1-萘叠氮化物（15）。p苯醌（或1,4-萘），观察到作为产品，与图12a-d，15％，40％与12E，26％，4-F，用4-氯15％的70-90％的产率。醌是通过一种途径产生的，通过溶剂水分子的质子化作用，将最初形成的单线态芳基亚硝烯淬灭，形成亚硝酸根离子。该阳离子在水合处的水合对位通过半缩醛（或卤代醇）到达醌亚胺，后者水解产生最终的醌产物。观察到三个动力学过程，即在µs时间尺度上的nitr水合，在ms时间尺度上的半缩醛分解以及在分钟时间尺度上的亚胺水解。硝酸根离子在水溶液中的寿命为50 ns（4-PhO），70 ns（4-MeOC 6 H

  DOI：

  10.1039/a807567k
• 作为产物：
  描述：

  1-异丙氧基-4-硝基苯 在 palladium on activated charcoal 盐酸 、 氢气 作用下， 生成 对异丙氧基苯胺盐酸盐
  参考文献：
  名称：

  对-芳氧基和对烷氧基苯基硝酸re离子的光化学生成及其在水中的寿命

  摘要：

  本文描述了以下4X-C的水溶液照射产品和闪光光解的研究6 ħ 4 Ñ 3 [X =的MeO（12A），环氧乙烷（12B），镨我O（图12C），卜吨O（12D），C 6 H 5 O（12e），4-MeOC 6 H 4 O（12f），F，Cl]和4-甲氧基-1-萘叠氮化物（15）。p苯醌（或1,4-萘），观察到作为产品，与图12a-d，15％，40％与12E，26％，4-F，用4-氯15％的70-90％的产率。醌是通过一种途径产生的，通过溶剂水分子的质子化作用，将最初形成的单线态芳基亚硝烯淬灭，形成亚硝酸根离子。该阳离子在水合处的水合对位通过半缩醛（或卤代醇）到达醌亚胺，后者水解产生最终的醌产物。观察到三个动力学过程，即在µs时间尺度上的nitr水合，在ms时间尺度上的半缩醛分解以及在分钟时间尺度上的亚胺水解。硝酸根离子在水溶液中的寿命为50 ns（4-PhO），70 ns（4-MeOC 6 H

  DOI：

  10.1039/a807567k

文献信息

• ALKYLQUINOLINE AND ALKYLQUINAZOLINE KINASE MODULATORS
  申请人：Baindur Nand

  公开号：US20060281772A1

  公开（公告）日：2006-12-14

  The invention is directed to alkylquinoline and alkylquinazoline compounds of Formula I: wherein R 1 , R 2 , R 3 , B, Z, G, Q and X are as defined herein, the use of such compounds as protein tyrosine kinase modulators, particularly inhibitors of FLT3 and/or c-kit and/or TrkB, the use of such compounds to reduce or inhibit kinase activity of FLT3 and/or c-kit and/or TrkB in a cell or a subject, and the use of such compounds for preventing or treating in a subject a cell proliferative disorder and/or disorders related to FLT3 and/or c-kit and/or TrkB. The present invention is further directed to pharmaceutical compositions comprising the compounds of the present invention and to methods for treating conditions such as cancers and other cell proliferative disorders.

  该发明涉及Formula I的烷基喹啉和烷基喹噁啉化合物： 其中R1、R2、R3、B、Z、G、Q和X如本文所定义，所述化合物的用途为蛋白酪氨酸激酶调节剂，特别是FLT3和/或c-kit和/或TrkB的抑制剂，所述化合物的用途为在细胞或受试者中减少或抑制FLT3和/或c-kit和/或TrkB的激酶活性，以及所述化合物的用途为预防或治疗受试者的细胞增殖紊乱和/或与FLT3和/或c-kit和/或TrkB相关的紊乱。本发明还涉及包括本发明化合物的药物组合物，以及治疗癌症和其他细胞增殖紊乱等疾病的方法。
• Synergistic Modulation of Flt3 Kinase Using Alkylquinolines and Alkylquinazolines
  申请人：Baumann Andrew Christian

  公开号：US20070004660A1

  公开（公告）日：2007-01-04

  The invention is directed to a method of inhibiting FLT3 tyrosine kinase activity or expression or reducing FLT3 kinase activity or expression in a cell or a subject comprising the administration of a farnesyl transferase inhibitor and a FLT3 kinase inhibitor selected from alkylquinoline and alkylquinazoline compounds of Formula I′: where R 1 , R 2 , R 3 , Z, G, Q and X are as defined herein. Included within the present invention is both prophylactic and therapeutic methods for treating a subject at risk of (or susceptible to) developing a cell proliferative disorder or a disorder related to FLT3.

  本发明涉及一种抑制细胞或主体中FLT3酪氨酸激酶活性或表达或减少FLT3激酶活性或表达的方法，包括给予一种法尼酰转移酶抑制剂和一种从式I'的烷基喹啉和烷基喹唑啉化合物中选择的FLT3激酶抑制剂：其中R1、R2、R3、Z、G、Q和X如本文所定义。本发明包括治疗和预防方法，用于治疗或预防患有细胞增殖性疾病或与FLT3相关的疾病的患者。
• Electronic and Magnetic Interactions in 6-Oxoverdazyl Diradicals: Connection through N(1) vs C(3) Revisited
  作者：Agnieszka Bodzioch、Emilia Obijalska、Rafał Jakubowski、Małgorzata Celeda、Anita Gardias、Damian Trzybiński、Paweł Tokarz、Jacek Szczytko、Krzysztof Woźniak、Piotr Kaszyński

  DOI：10.1021/acs.joc.4c00303

  日期：——

  with significant bathochromic and hypsochromic shifts relative to the remaining species. Electrochemical analysis revealed two one-electron reduction processes in all diradiacals, while only the N(1)-connected para-through-benzene diradical exhibits two one-electron oxidation processes separated by 0.10 V. Variable temperature EPR measurements in polystyrene solid solutions gave negative mean exchange

  获得了四种异构二-6-氧代过达唑双自由基，其 N(1) 或 C(3) 位与 1,3- 或 1,4- 亚苯基连接基连接，并通过光谱、电化学、磁性和结构方法进行了表征。将这些结果与相应的 6-氧代二氮基单自由基的结果进行比较。紫外可见光谱表明，只有 N(1) 连接的对通苯双自由基具有独特的光谱，相对于其余物种具有显着的红移和低色位移。电化学分析显示所有双自由基中都有两个单电子还原过程，而只有 N(1) 连接的对位苯双自由基表现出两个相距 0.10 V 的单电子氧化过程。聚苯乙烯固溶体中的变温 EPR 测量给出了负值所有双自由基的平均交换相互作用能J ，表明间位苯异构体中具有显着分子内反铁磁相互作用的构象异构体占主导地位。 DFT 计算预测，对于间位通过苯连接的双自由基，三重态的 Δ E S–T约为 0.25 kcal mol –1 ，具有较小的偏好。
• Design, syntheses, and characterization of piperazine based chemokine receptor CCR5 antagonists as anti prostate cancer agents
  作者：Christopher K. Arnatt、Joanna L. Adams、Zhu Zhang、Kendra M. Haney、Guo Li、Yan Zhang

  DOI：10.1016/j.bmcl.2014.03.073

  日期：2014.5

  Chemokine receptor CCR5 plays an important role in the pro-inflammatory environment that aids in the proliferation of prostate cancer cells. Previously, a series of CCR5 antagonists containing a piperidine ring core skeleton were designed based upon the proposed CCR5 antagonist pharmacophore from molecular modeling studies. The developed CCR5 antagonists were able to antagonize CCR5 at a micromolar level and inhibit the proliferation of metastatic prostate cancer cell lines. In order to further explore the structure-activity-relationship of the pharmacophore identified, the molecular scaffold was expanded to contain a piperazine ring as the core. A number of compounds that were synthesized showed promising anti prostate cancer activity and reasonable cytotoxicity profiles based on the biological characterization. Published by Elsevier Ltd.
• SYNERGISTIC MODULATION OF FLT3 KINASE USING ALKYLQUINOLINES AND ALKYLQUINAZOLINES
  申请人：Janssen Pharmaceutica NV

  公开号：EP1893214A1

  公开（公告）日：2008-03-05