6-氯-1H-吲唑 | 698-25-9

• 物质功能分类: 医药中间体 - 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: 6-氯-1H-吲唑
• 中文别名: 6-氯-吲唑；6-氯-1H-吲哚；6-氯吲唑
• 英文名称: 6-chloro-1H-indazole
• 英文别名: 6-chloroindazole；6-Chlorindazol
• CAS: 698-25-9
• 化学式: C₇H₅ClN₂
• mdl: MFCD07774234
• 分子量: 152.583
• InChiKey: VUZQHUVRBPILAX-UHFFFAOYSA-N

物化性质

• 熔点：
  174-177℃
• 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)：
  2.9
• 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

• 海关编码：
  2933990090
• 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：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-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: 6-Chloro-1h-indazole
CAS number: 698-25-9

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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.
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

反应信息

• 作为反应物：
  描述：

  6-氯-1H-吲唑 在 1,1'-双(二苯基膦)二茂铁 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 碘 、 三乙胺 、 potassium hydroxide 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 20.0~70.0 ℃ 、100.0 kPa 条件下， 反应 1.0h， 生成 6-氯-1H-吲唑-3-羧酸甲酯
  参考文献：
  名称：

  通过钯催化3-碘吲唑羰基化反应合成3-吲唑羧酸酯和酰胺

  摘要：

  开发了一种简单有效的制备1 H-吲哚-3-羧酸酯和酰胺的方法。在甲醇或胺的存在下，对一系列官能化的3-碘吲唑进行Pd催化的羰基化反应，以中等至良好的收率得到标题化合物。对于大多数实例，反应在温和条件下干净地进行，该条件易于被允许进一步合成转化的多种官能团所耐受。 羰基化-酯-酰胺-烷氧基羰基化-氨基羰基化-碘吲唑-钯催化

  DOI：

  10.1055/s-0030-1260199
• 作为产物：
  描述：

  4-氯-2-羟基苯甲醛 在 hydrazine hydro-chloride 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 6-氯-1H-吲唑
  参考文献：
  名称：

  Synthesis, Antifungal Activity and QSAR of Novel Pyrazole Amides as Succinate Dehydrogenase Inhibitors

  摘要：

  We design and synthesize a series of novel pyrazole amides based on the commercialized fungicides and our previous work. The antifungal activity was tested in vitro by mycelial growth inhibition assay. The results show that all the compounds are of antifungal activities against the tested fungi at different levels. Among them, N-(2-(7-bromo-5-chloro-1H-indazol-1-yl)phenyl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide (Vk) exhibited higher antifungal activity than boscalid against two fungi. Molecular docking study revealed that the carbonyl oxygen atom of Vk forms two hydrogen bonds toward the hydroxyl hydrogens of TYR58 and TRP173.

  DOI：

  10.3987/com-17-13826
• 作为试剂：
  描述：

  (R)-2-Amino-6-tert-butoxycarbonylamino-hexanoic acid tert-butyl ester 在 palladium 10% on activated carbon 、 6-氯-1H-吲唑 、 氢气 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 22.25h， 生成
  参考文献：
  名称：

  一种小肽片段及其制备方法和应用

  摘要：

  本发明公开了一种小肽片段及其制备方法和应用，属于生物医药技术领域。该小肽片段如式III所示，其可用于合成含有青霉胺的肽段，如整合素拮抗剂等。其可通过溶液相方法使用廉价的起始原料、温和的试剂合成商业量的含有青霉胺的肽，可产生高纯度肽，具有成本低效益高的优势。#imgabs0#

  公开号：

  CN117658867A

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。
• SOLUBLE GUANYLATE CYCLASE STIMULATORS
  申请人：Berger Raphaelle

  公开号：US20170174693A1

  公开（公告）日：2017-06-22

  The invention provides compounds of the Formula (I) or a pharmaceutically acceptable salts thereof, wherein X, Y, Z, R 1 , R 2 , R 4 , R a , and the subscripts m, p, and q are as described herein. The compounds or their pharmaceutically acceptable salts can modulate the body's production of cyclic guanosine monophosphate (“cGMP”), and are generally suitable for the therapy and prophylaxis of diseases which are associated with a disturbed cGMP balance. The invention also provides pharmaceutical compositions which comprise compounds of Formula (I) or pharmaceutically acceptable salts thereof. The invention also relates to methods for use of the compounds or their pharmaceutically acceptable salts in the therapy and prophylaxis of the abovementioned diseases and for preparing pharmaceuticals for this purpose.

  该发明提供了Formula (I)的化合物或其药用盐，其中X、Y、Z、R1、R2、R4、Ra以及下标m、p和q如本文所述。这些化合物或其药用盐可以调节人体对环鸟苷酸单磷酸（“cGMP”）的产生，并通常适用于治疗和预防与扰乱的cGMP平衡相关的疾病。该发明还提供了包含Formula (I)的化合物或其药用盐的药物组合物。该发明还涉及使用这些化合物或其药用盐在治疗和预防上述疾病以及为此目的制备药物的方法。
• HEPATITIS B ANTIVIRAL AGENTS
  申请人：ENANTA PHARMACEUTICALS, INC.

  公开号：US20160289212A1

  公开（公告）日：2016-10-06

  The present invention discloses compounds of Formula (I), or pharmaceutically acceptable salts, esters, or prodrugs thereof: X-A-Y-Z-L-R 1 (I) which inhibit the protein(s) encoded by hepatitis B virus (HBV) or interfere with the function of the HBV life cycle of the hepatitis B virus and are also useful as antiviral agents. The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from HBV infection. The invention also relates to methods of treating an HBV infection in a subject by administering a pharmaceutical composition comprising the compounds of the present invention.

  本发明公开了化合物的结构式（I），或其药学上可接受的盐、酯或前药： X-A-Y-Z-L-R 1 （I） 这些化合物抑制由乙型肝炎病毒（HBV）编码的蛋白质或干扰乙型肝炎病毒的生命周期功能，并且还可用作抗病毒剂。本发明还涉及包括上述化合物的药物组合物，用于治疗患有HBV感染的受试者。该发明还涉及通过给予包含本发明化合物的药物组合物来治疗受试者的HBV感染的方法。
• [EN] HETEROCYCLIC COMPOUNDS, COMPOSITIONS COMPRISING HETEROCYCLIC COMPOUND, AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES, COMPOSITIONS COMPRENANT LE COMPOSÉ HÉTÉROCYCLIQUE, ET LEURS PROCÉDÉS D'UTILISATION
  申请人：JS INNOPHARM SHANGHAI LTD

  公开号：WO2019076358A1

  公开（公告）日：2019-04-25

  Disclosed herein are compounds of formula I and/or a stereoisomer, stable isotopologue, and/or pharmaceutically acceptable salts thereof; and therapeutic uses of these compounds, which are inhibitors of tryptophan 2, 3-dioxygenase 2 (TDO2) and/or indoleamine 2, 3-dioxygenase 1 (IDO1), potentially useful in the treatment of diseases treatable, such as cancers.

  披露的是公式I的化合物和/或立体异构体、稳定同位素和/或其药物可接受的盐；以及这些化合物的治疗用途，这些化合物是色氨酸2,3-二氧酶2（TDO2）和/或吲哚胺2,3-二氧酶1（IDO1）的抑制剂，可能在治疗可治疗的疾病，如癌症中有潜在用途。