5-氯-1H-吲唑 | 698-26-0

• 物质功能分类: 有机原料 - 杂环化合物
• 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: 5-氯-1H-吲唑
• 中文别名: 5-氯吲唑
• 英文名称: 5-chloro-1H-indazole
• 英文别名: 5-Chlorindazol；5-Chloroindazole
• CAS: 698-26-0
• 化学式: C₇H₅ClN₂
• mdl: MFCD00022785
• 分子量: 152.583
• InChiKey: FVNCILPDWNBPLK-UHFFFAOYSA-N

物化性质

• 熔点：
  119-120 °C(Solv: water (7732-18-5))
• 沸点：
  309.5±15.0 °C(Predicted)
• 密度：
  1.425±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  库房应保持通风、低温和干燥，并与其他食品原料分开储运。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Chloro-1h-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: 5-Chloro-1h-indazole
CAS number: 698-26-0

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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, refrigerated.
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: C7H5ClN2
Molecular weight: 152.6

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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.

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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

制备方法与用途

类别：农药

毒性分级：中毒

急性毒性：

• 口服 - 小鼠 LD50: 2160 毫克/公斤

可燃性危险特性： 燃烧时会产生有毒的氮氧化物和氯化物气体。

储运特性： 应存放在通风、低温和干燥的地方；与食品原料分开储存和运输。

灭火剂： 干粉、泡沫或砂土。

反应信息

• 作为反应物：
  描述：

  5-氯-1H-吲唑 在 盐酸 、 氯 作用下， 生成 3,5-二氯-1H-吲唑
  参考文献：
  名称：

  v. Auwers; Lange, Chemische Berichte, 1922, vol. 55, p. 1141,1157

  摘要：

  DOI：
• 作为产物：
  描述：

  4-氯-2-甲基苯胺 生成 5-氯-1H-吲唑
  参考文献：
  名称：

  各种吲唑腺嘌呤二核苷酸的酶促合成及生化活性

  摘要：

  5-或6-氨基-、乙酰氨基-、羟基-、甲氧基-和氯吲唑（包括未取代的）和β-NAD中的每一个都进行了NADase催化的碱交换反应，以产生相应的标题化合物，其41 –76% 的产量。由于吲唑碱在水中的溶解性较差，因此通过添加 DMSO（~20%）克服了一个困难，而 NADase 活性没有显着降低。在大多数情况下，所获得的二核苷酸被确定为 N2-核糖基化化合物。然而，从 5- 和 6- 氨基吲唑，也获得了 N1-核糖基化二核苷酸作为次要产物。在一些 N2-核糖基化二核苷酸中，有人认为在吲唑部分的苯环上发生了不寻常的互变异构现象。最后，检查合成的标题化合物对 NAD 连接的肌苷单磷酸脱氢酶的抑制活性。其中四种化合物在 10-3 M 浓度下显着有效。

  DOI：

  10.1246/bcsj.58.309

文献信息

• [EN] NEUROACTIVE STEROIDS, COMPOSITIONS, AND USES THEREOF<br/>[FR] STÉROÏDES NEUROACTIFS, COMPOSITIONS ET UTILISATIONS
  申请人：SAGE THERAPEUTICS INC

  公开号：WO2015027227A1

  公开（公告）日：2015-02-26

  Described herein are neuroactive steroids of the Formula (I): or a pharmaceutically acceptable salt thereof; wherein -------, R1, R2, R5, A and L are as defined herein. Such compounds are envisioned, in certain embodiments, to behave as GABA modulators. The present invention also provides pharmaceutical compositions comprising a compound of the present invention and methods of use and treatment, e.g., such for inducing sedation and/or anesthesia.

  本文描述了化学式（I）中的神经活性类固醇或其药用可接受盐；其中-------，R1，R2，R5，A和L如本文所定义。在某些实施例中，预期这些化合物将表现为GABA调节剂。本发明还提供了包括本发明化合物的药物组合物以及使用和治疗方法，例如用于诱导镇静和/或麻醉的方法。
• Efficient and Mild Ullmann-Type N-Arylation of Amides, Carbamates, and Azoles in Water
  作者：Maud Bollenbach、Pedro G. V. Aquino、João Xavier de Araújo-Júnior、Jean-Jacques Bourguignon、Frédéric Bihel、Christophe Salomé、Patrick Wagner、Martine Schmitt

  DOI：10.1002/chem.201700832

  日期：2017.10.4

  A simple, sustainable, efficient, mild, and low‐cost protocol was developed for d‐glucose‐assisted Cu‐catalyzed Ullmann reactions in water for amides, carbamates, and nitrogen‐containing heterocycles. The reaction was compatible with diverse aryl/heteroaryl iodides, giving highly substituted pyridine, indole, or indazole rings. This method offers an attractive alternative to existing protocols, because

  开发了一种简单，可持续，高效，温和且低成本的方案，用于葡萄糖在水中的酰胺，氨基甲酸酯和含氮杂环的d葡萄糖辅助的Ullmann反应。该反应与各种芳基/杂芳基碘化物相容，得到高度取代的吡啶，吲哚或吲唑环。该方法为现有方案提供了一种有吸引力的替代方法，因为该反应在水性介质中进行，在环境温度或接近环境温度的条件下进行，并提供高收率或高收率的N-芳基化产物。
• Rhodium-Catalyzed Regioselective C7-Olefination of Indazoles Using an N-Amide Directing Group
  作者：Lei Guo、Yanyu Chen、Rong Zhang、Qiujun Peng、Lanting Xu、Xianhua Pan

  DOI：10.1002/asia.201601456

  日期：2017.2.1

  A rhodium‐catalyzed regioselective C−H olefination of indazole is described. This protocol relies on the use of an efficient and removable N,N‐diisopropylcarbamoyl directing group, which offers facile access to C7‐olefinated indazoles with high regioselectivity, ample substrate scope and broad functional group tolerance.

  描述了吲哚的铑催化的区域选择性CH烯化反应。该方案依赖于使用高效，可去除的N，N-二异丙基氨基甲酰基导向基团，该基团可轻松获得具有高区域选择性，充足的底物范围和宽泛的官能团耐受性的C7烯烃基吲唑。
• NOVEL HETEROCYCLIC COMPOUND
  申请人：DAEWOONG PHARMACEUTICAL CO., LTD.

  公开号：US20170088551A1

  公开（公告）日：2017-03-30

  The present invention relates to a compound represented by chemical formula 1, which can be used for the prevention and treatment of diseases caused by abnormality in a prolyl-tRNA synthetase (PRS) activity, or a pharmaceutically acceptable salt thereof, a method for preparing the same, and a pharmaceutical composition comprising the same.

  本发明涉及一种化学式1所代表的化合物，可用于预防和治疗由脯氨酰-tRNA合成酶（PRS）活性异常引起的疾病，或其药用盐，以及制备该化合物的方法和包含该化合物的药物组合物。
• Heterocyclic-substituted phenyl methanones
  申请人：Jolidon Synese

  公开号：US20060178381A1

  公开（公告）日：2006-08-10

  The present invention relates to compounds of formula I wherein R 1 , R 2 , and are defined in the specification and to pharmaceutically acceptable acid addition salts thereof.

  本发明涉及式I的化合物 其中 R 1 ， R 2 ，并在规范中定义，并且其药学上可接受的酸盐。