4-异丙氧基-2-三氟甲基苯硼酸 | 313545-40-3

• 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-异丙氧基-2-三氟甲基苯硼酸
• 中文别名: 2-三氟甲基-4-异丙氧基苯硼酸
• 英文名称: 4-isopropoxy-2-trifluoromethylphenylboronic acid
• 英文别名: 4-Isopropoxy-2-(trifluoromethyl)phenylboronic acid；[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]boronic acid
• CAS: 313545-40-3
• 化学式: C₁₀H₁₂BF₃O₃
• 分子量: 248.01
• InChiKey: MQWMPOPSYRZCAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.17
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 海关编码：
  2931900090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Isopropoxy-2-(trifluoromethyl)phenylboronic 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: 4-Isopropoxy-2-(trifluoromethyl)phenylboronic acid
CAS number: 313545-40-3

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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: C10H12BF3O3
Molecular weight: 248.0

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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, 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：

  tert-butyl (+/-)cis-2-bromo-5,6,8,9,11,11a-hexahydro-4H-pyrido[3',4':4,5]pyrrolo[3,2,1-ij]quinoline-10(7aH)-carboxylate 、 4-异丙氧基-2-三氟甲基苯硼酸 在 Pd(PPh₃)2Cl₂ sodium carbonate 作用下， 以61%的产率得到tert-butyl (7AS,11AR)-2-[4-isopropoxy-2-(trifluoromethyl)phenyl]-5,6,7a,8,9,10,11,11a-octahydro-4H-pyrido[3',4':4,5]pyrrolo[3,2,1-ij]quinoline-10(7AH)-carboxylate
  参考文献：
  名称：

  Substituted heterocycle fused gamma-carbolines

  摘要：

  本发明涉及由结构式（I）表示的某些新化合物或其药用可接受的盐形式，其中R1、R5、R6a、R6b、R7、R8、R9、X、b、k、m和n以及虚线在此处描述。本发明还涉及包含这些新化合物作为活性成分的药物配方，以及在治疗某些疾病中使用这些新化合物及其配方。本发明的化合物是5-羟色胺激动剂和拮抗剂，在控制或预防包括肥胖、焦虑、抑郁症、精神病、精神分裂症、睡眠障碍、性功能障碍、偏头痛、头痛相关疾病、社交恐惧症以及胃肠道疾病（如胃肠道运动功能障碍）等中枢神经系统疾病方面具有用处。

  公开号：

  US06548493B1

文献信息

• Modulators of serotonin receptors
  申请人：Wacker A. Dean

  公开号：US20050080074A1

  公开（公告）日：2005-04-14

  The present invention provides modulators of serotonin receptors, pharmaceutical compositions containing such modulators and methods for treating various diseases, conditions and disorders associated with modulation of serotonin receptors such as, for example: metabolic diseases, which includes but is not limited to obesity, diabetes, diabetic complications, atherosclerosis, impared glucose tolerance and dyslipidemia; central nervous system diseases which includes but is not limited to, anxiety, depression, obsessive compulsive disorder, panic disorder, psychosis, schizophrenia, sleep disorder, sexual disorder and social phobias; cephalic pain; migraine; and gastrointestinal disorders using such compounds and compositions.

  本发明提供了血清素受体调节剂，包含这些调节剂的药物组合物以及治疗与血清素受体调节相关的各种疾病、症状和疾患的方法，例如：代谢性疾病，包括但不限于肥胖、糖尿病、糖尿病并发症、动脉粥样硬化、糖耐量受损和血脂异常；中枢神经系统疾病，包括但不限于焦虑、抑郁、强迫症、恐慌症、精神病、精神分裂症、睡眠障碍、性功能障碍和社交恐惧症；头痛；偏头痛；以及使用这些化合物和组合物治疗胃肠道疾病。
• Substituted pyridoindoles as serotonin agonists and antagonists
  申请人：——

  公开号：US20040186094A1

  公开（公告）日：2004-09-23

  The present invention is directed to certain novel compounds represented by structural Formula (I) 1 or pharmaceutically acceptable salt forms thereof, wherein R 1 , R 5 , R 6 , R 7 , R 8 , R 9 , X, b, k, and n, and the dashed lines are described herein. The invention is also concerned with pharmaceutical formulations comprising these novel compounds as active ingredients and the use of the novel compounds and their formulations in the treatment of certain disorders. The compounds of this invention are serotonin agonists and antagonists and are useful in the control or prevention of central nervous system disorders including obesity, anxiety, depression, psychosis, schizophrenia, sleep disorders, sexual disorders, migraine, conditions associated with cephalic pain, social phobias, and gastrointestinal disorders such as dysfunction of the gastrointestinal tract motility.

  本发明涉及一些新型化合物，其结构式表示为（I）或其药用盐形式，其中R1、R5、R6、R7、R8、R9、X、b、k和n以及虚线在此处描述。本发明还涉及包含这些新型化合物作为活性成分的药物配方，以及这些新型化合物及其配方在治疗某些疾病中的用途。本发明的化合物是5-羟色胺激动剂和拮抗剂，在控制或预防包括肥胖、焦虑、抑郁症、精神病、精神分裂症、睡眠障碍、性功能障碍、偏头痛、头痛相关疾病、社交恐惧症以及胃肠道疾病（如胃肠道运动功能障碍）等中枢神经系统疾病中有用。
• SUBSTITUTED PYRROLOQUINOLINES AND PYRIDOQUINOLINES AS SEROTONIN AGONISTS AND ANTAGONISTS
  申请人：——

  公开号：US20040092502A1

  公开（公告）日：2004-05-13

  The present invention is directed to certain novel compounds represented by structural Formula (I) 1 or pharmaceutically acceptable salt forms thereof, wherein R 1 , R 6a , R 6b , R 7 , R 8 , R 9 , X, b, m, and n are described herein. The invention is also concerned with pharmaceutical formulations comprising these novel compounds as active ingredients and the use of the novel compounds and their formulations in the treatment of certain disorders. The compounds of this invention are serotonin agonists and antagonists and are useful in the control or prevention of central nervous system disorders including obesity, anxiety, depression, psychosis, schizophrenia, sleep disorders, sexual disorders, migraine, conditions associated with cephalic pain, social phobias, and gastrointestinal disorders such as dysfunction of the gastrointestinal tract motility.

  本发明涉及由结构式（I）1表示或其药学上可接受的盐形式的某些新型化合物，其中R1、R6a、R6b、R7、R8、R9、X、b、m和n在此描述。本发明还涉及包含这些新型化合物作为活性成分的制药配方以及利用这些化合物和它们的配方治疗某些疾病。本发明的化合物是5-羟色胺激动剂和拮抗剂，可用于控制或预防中枢神经系统疾病，包括肥胖症、焦虑症、抑郁症、精神病、精神分裂症、睡眠障碍、性功能障碍、偏头痛、与头痛有关的疾病、社交恐惧症以及胃肠道疾病，如胃肠道运动功能障碍。
• Substituted heterocyle fused gamma-carbolines
  申请人：Robichaud J. Albert

  公开号：US20060178362A1

  公开（公告）日：2006-08-10

  The present invention is directed to compounds useful for treating addictive behavior and sleep disorders represented by structural Formula (I) or pharmaceutically acceptable salt forms thereof, wherein R 1 , R 5 , R 6a , R 6b , R 7 , R 8 , R 9 , X, b, k, m, and n, and the dashed lines are described herein. The compounds used in the method of treatment of this invention are serotonin agonists and antagonists and are useful in the control or prevention of central nervous system disorders including addictive behavior and sleep disorders.

  本发明涉及用于治疗成瘾行为和睡眠障碍的化合物，其结构式表示为(I)，或其药学上可接受的盐形式，其中R1、R5、R6a、R6b、R7、R8、R9、X、b、k、m和n以及虚线如本文所述。本发明方法中使用的化合物是5-羟色胺激动剂和拮抗剂，并且对于控制或预防包括成瘾行为和睡眠障碍在内的中枢神经系统疾病是有用的。
• Substituted pyrroloquinolines and pyridoquinolines as serotinin agonists and antagonists
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：US06777406B2

  公开（公告）日：2004-08-17

  The present invention is directed to certain novel compounds represented by structural Formula (I) or pharmaceutically acceptable salt forms thereof, wherein is R1, R6a, R6b, R7, R8, R9, X, b, m, and n are described herein. The invention is also concerned with pharmaceutical formulations comprising these novel compounds as active ingredients and the use of the novel compounds and their formulations in the treatment of certain disorders. The compounds of this invention are serotonin agonists and antagonists and are useful in the control or prevention of central nervous system disorders including obesity, anxiety, depression, psychosis, schizophrenia, sleep disorders, sexual disorders, migraine, conditions associated with cephalic pain, social phobias, and gastrointestinal disorders such as dysfunction of the gastrointestinal tract motility.

  本发明涉及由结构式（I）表示或其药学上可接受的盐形式的某些新化合物，其中R1、R6a、R6b、R7、R8、R9、X、b、m和n如本文所述。本发明还涉及包含这些新化合物作为活性成分的制药配方以及新化合物及其配方在治疗某些疾病方面的用途。本发明的化合物是5-羟色胺激动剂和拮抗剂，对于控制或预防包括肥胖症、焦虑症、抑郁症、精神病、精神分裂症、睡眠障碍、性功能障碍、偏头痛、头痛相关的疾病、社交恐惧症以及胃肠道障碍如胃肠道运动功能障碍在内的中枢神经系统疾病具有用处。