2-甲基吲唑-7-硼酸频那醇酯 | 845751-67-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 中文名称: 2-甲基吲唑-7-硼酸频那醇酯
• 中文别名: 2-甲基-7-(四甲基-1,3,2-二氧杂硼硼烷-2-基)-2H-吲唑
• 英文名称: 2-methyl-7-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-2H-indazole
• 英文别名: 2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-2H-indazole；2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• CAS: 845751-67-9
• 化学式: C₁₄H₁₉BN₂O₂
• 分子量: 258.128
• InChiKey: XDGGWHYHHVYGQE-UHFFFAOYSA-N

物化性质

• 沸点：
  404.4±18.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.87
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  36.3
• 氢给体数：
  0
• 氢受体数：
  3

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2h-indazole
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-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2h-indazole
CAS number: 845751-67-9

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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.
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
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C14H19BN2O2
Molecular weight: 258.1

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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：

  2-甲基吲唑-7-硼酸频那醇酯 在 四(三苯基膦)钯 potassium phosphate 、 溴 、 溶剂黄146 作用下， 以 DMF (N,N-dimethyl-formamide) 、 水 为溶剂， 反应 17.0h， 生成 3-bromo-7-(3,5-dichloro-pyridin-2-yl)-2-methyl-2H-indazole
  参考文献：
  名称：

  [EN] GABANERGIC MODULATORS
  [FR] MODULATEURS GABANERGIQUES

  摘要：

  本发明涉及苯并咪唑衍生物盐和溶剂的化合物用于制备用于调节α2亚型GABA A受体的药物。该发明还涉及新颖的杂环化合物和含有该化合物的药物组合物。此外，本发明涉及公式(I)的化合物盐和溶剂的用途，用于制备用于治疗抑郁症、焦虑症、精神疾病、学习或认知障碍、睡眠障碍、癫痫或抽搐障碍或疼痛的药物。

  公开号：

  WO2005016892A1
• 作为产物：
  描述：

  7-溴-1H-吲唑 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride potassium acetate 作用下， 以 二甲基亚砜 、 甲苯 为溶剂， 反应 23.0h， 生成 2-甲基吲唑-7-硼酸频那醇酯
  参考文献：
  名称：

  [EN] GABANERGIC MODULATORS
  [FR] MODULATEURS GABANERGIQUES

  摘要：

  本发明涉及苯并咪唑衍生物盐和溶剂的化合物用于制备用于调节α2亚型GABA A受体的药物。该发明还涉及新颖的杂环化合物和含有该化合物的药物组合物。此外，本发明涉及公式(I)的化合物盐和溶剂的用途，用于制备用于治疗抑郁症、焦虑症、精神疾病、学习或认知障碍、睡眠障碍、癫痫或抽搐障碍或疼痛的药物。

  公开号：

  WO2005016892A1

文献信息

• Heterocyclic GABAA subtype selective receptor modulators
  申请人：Lin Xao-Fa

  公开号：US20050101614A1

  公开（公告）日：2005-05-12

  This invention relates to a method for modulating α 2 subtype GABA A receptors with heterocyclic compounds of formula I, and salts, solvates and prodrugs thereof. The invention further relates to novel heterocyclic compounds and pharmaceutical compositions containing said compounds. In addition the invention relates to the treatment of depression, an anxiety disorder, a psychiatric disorder, a learning or cognitive disorder, a sleep disorder, a convulsive or seizure disorder or pain

  本发明涉及一种使用公式I中的杂环化合物及其盐、溶剂化合物和前药来调节α2亚型GABAA受体的方法。本发明还涉及新型杂环化合物和含有该化合物的药物组合物。此外，本发明还涉及治疗抑郁症、焦虑症、精神障碍、学习或认知障碍、睡眠障碍、惊厥或癫痫障碍或疼痛的方法。
• [EN] GABANERGIC MODULATORS<br/>[FR] MODULATEURS GABANERGIQUES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2005016892A1

  公开（公告）日：2005-02-24

  This invention relates to the use of compounds of benzoindazole derivatives salts and solvates thereof for the preparation of a medicament for modulating alpha2 subtype GABA A receptors. The invention further relates to novel heterocyclic compounds and pharmaceutical compositions containing said compounds. In addition the invention relates to the use of compounds of formula (I) salts and solvates thereof for the preparation of a medicament for the treatment of depression, an anxiety disorder, a psychiatric disorder, a learning or cognitive disorder, a sleep disorder, a convulsive or seizure disorder or pain.

  本发明涉及苯并咪唑衍生物盐和溶剂的化合物用于制备用于调节α2亚型GABA A受体的药物。该发明还涉及新颖的杂环化合物和含有该化合物的药物组合物。此外，本发明涉及公式(I)的化合物盐和溶剂的用途，用于制备用于治疗抑郁症、焦虑症、精神疾病、学习或认知障碍、睡眠障碍、癫痫或抽搐障碍或疼痛的药物。