5-硝基-1,2-二氢-3H-吲唑-3-酮 | 61346-19-8

• 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-硝基-1,2-二氢-3H-吲唑-3-酮
• 英文名称: 5-nitro-1H-indazol-3-ol
• 英文别名: 5-nitro-1,2-dihydroindazol-3-one
• CAS: 61346-19-8
• 化学式: C₇H₅N₃O₃
• 分子量: 179.135
• InChiKey: XGSFRTHYHRTUCC-UHFFFAOYSA-N

物化性质

• 熔点：
  280-282°C
• 沸点：
  297.1±19.0 °C(Predicted)
• 密度：
  1.506±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 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：
  87
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933990090

SDS

Name:	5-Nitro-3-indazolinone 97+% Material Safety Data Sheet
Synonym:
CAS:	61346-19-8

Section 1 - Chemical Product MSDS Name:5-Nitro-3-indazolinone 97+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
61346-19-8	5-Nitro-3-indazolinone, 97+ %		262-728-7

Hazard Symbols: Not available.
Risk Phrases:

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower lids.
Skin:
Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do NOT induce vomiting. Allow the victim to rinse his mouth and then to drink 2-4 cupfuls of water, and seek medical advice.
Inhalation:
Remove from exposure to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Autoignition Temperature: Not available.
Flash Point: Not available.
NFPA Rating: Not published.
Explosion Limits, Lower: Not available.
Upper: Not available.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Personal Protective Equipment Eyes: Wear safety glasses and chemical goggles if splashing is possible.
Skin:
Wear appropriate protective gloves and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Wear a NIOSH/MSHA-approved (or equivalent) full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Not available.
Appearance: gold
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Vapor Density: Not available.
Evaporation Rate: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 278 deg C
Decomposition Temperature: Not available.
Solubility: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C7H5N3O3
Molecular Weight: 179.13

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 61346-19-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Nitro-3-indazolinone, 97+ % - Not listed by ACGIH, IARC, NIOSH, NTP, or OSHA.
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION
For further information, contact Fisher Scientific.

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

CDG/CPL
IMO
Not regulated as a hazardous material.
IATA
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Canadian TDG
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 61346-19-8:
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
WHMIS: Not available.
CAS# 61346-19-8 is not listed on Canada's Ingredient Disclosure List.
Exposure Limits
US FEDERAL
TSCA
CAS# 61346-19-8 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-硝基-1,2-二氢-3H-吲唑-3-酮 在 吡啶 、 potassium carbonate 、 potassium iodide 作用下， 以 丁酮 为溶剂， 反应 31.0h， 生成 2-(2-naphthylmethyl)-5-nitro-1,2-dihydro-3H-indazol-3-one
  参考文献：
  名称：

  大麻素激动剂显示BuChE抑制可作为阿尔茨海默氏病的潜在治疗剂

  摘要：

  设计具有特定多靶点特征的药物是对抗多因素疾病（如阿尔茨海默氏病）的一种有前途的方法。在这项工作中，通过计算方法设计了同时具有大麻素激动剂CB2和BuChE抑制剂双重活性的新吲唑醚。在此知识的基础上，已经进行了新型吲唑的合成，药理学评估和对接研究。药理学评估包括使用[ 3 H] -CP55940进行CB1R和CB2R的放射性配体结合测定，以及分离组织上大麻素受体的功能活性。此外，在体外进行了AChE / BuChE的抑制分析以及相应的竞争研究。药理测试结果表明，这些衍生物中的三个表现为CB2大麻素激动剂，并同时显示BuChE抑制作用。尤其是，化合物3和24分别成为通过非竞争性或混合机制抑制BuChE的新型大麻素的有前途的候选者。另一方面，两个分子都显示出抗氧化性能。

  DOI：

  10.1016/j.ejmech.2013.11.026
• 作为产物：
  描述：

  2-氯-5-硝基苯甲酸甲酯 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以5.42 g的产率得到5-硝基-1,2-二氢-3H-吲唑-3-酮
  参考文献：
  名称：

  NOVEL NICOTINAMIDE DERIVATIVE OR SALT THEREOF

  摘要：

  本发明的目的是提供一种具有优异的Syk抑制活性的化合物和药物组合物。根据本发明，提供了由以下式（I）表示的烟酰胺衍生物或其盐， 其中 R 1 是由以下式（II-1）、（III-1）或（IV-1）表示的取代基 （其中R 3 、R 4 、R 5 、n和X 1 的定义与说明书中描述的相同），而R 2 是吡啶基、吲唑基、苯基、吡唑吡啶基、苯并异噁唑基、嘧啶基或喹啉基，每种基可选择地具有至少一个取代基。

  公开号：

  US20140309225A1

文献信息

• [DE] INDAZOLDERIVATE ALS INHIBITOREN DER HORMON SENSITIVEN LIPASE<br/>[EN] INDAZOLE DERIVATIVES AS INHIBITORS OF HORMONE-SENSITIVE LIPASES<br/>[FR] DERIVES D'INDAZOLE UTILISES COMME INHIBITEURS DE LA LIPASE HORMONO-SENSIBLE
  申请人：AVENTIS PHARMA GMBH

  公开号：WO2005073199A1

  公开（公告）日：2005-08-11

  Die vorliegende Erfindung betrifft Indazolderivate der allgemeinen Formeln (I) oder (II) mit den in der Beschreibung angegebenen Bedeutungen, deren pharmazeutisch anwendbare Salze und deren Verwendung als Arzneistoffe.

  本发明涉及一般式（I）或（II）的吲哚衍生物，其具有描述中所指定的含义，其药用可用盐以及它们作为药物的用途。
• Indazole derivatives as inhibitors of hormone sensitive lipase
  申请人：Zoller Gerhard

  公开号：US20050197348A1

  公开（公告）日：2005-09-08

  The present invention relates to indazole derivatives of the general formulae I or II having the meanings indicated in the description, to the pharmaceutically useful salts thereof and the use thereof as drugs.

  本发明涉及具有描述中所示含义的一般式I或II的吲唑衍生物，其药用盐以及作为药物的用途。
• [EN] NOVEL COMPOUNDS AS DIACYLGLYCEROL ACYLTRANSFERASE INHIBITORS<br/>[FR] NOUVEAUX COMPOSÉS EN TANT QU'INHIBITEURS DE DIACYLGLYCÉROL ACYLTRANSFÉRASE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2012162129A1

  公开（公告）日：2012-11-29

  This invention relates to novel compounds which are inhibitors of acyl coenzymeA: diacylglycerol acyltransferase 1 (DGAT-1), to pharmaceutical compositions containing them, to processes for their preparation, and to their use in therapy for the prevention or treatment of diseases related to DGAT-1 dysfunction or where modulation of DGAT-1 activity may have therapeutic benefit including but not limited to obesity, obesity related disorders, hypertriglyceridemia, hyperlipoproteinemia, chylomicronemia, dyslipidemia, non-alcoholic steatohepatitis, diabetes, insulin resistance, metabolic syndrome, hepatitis C virus infection and acne or other skin disorders.

  这项发明涉及一种新型化合物，它们是酰辅酶A：二酰基甘油酰基转移酶1（DGAT-1）的抑制剂，以及含有它们的药物组合物，它们的制备方法，以及它们在治疗中的应用，用于预防或治疗与DGAT-1功能障碍相关的疾病，或者调节DGAT-1活性可能具有治疗益处的疾病，包括但不限于肥胖，与肥胖相关的疾病，高三酰甘油血症，高脂蛋白血症，乳糜微粒血症，脂质代谢异常，非酒精性脂肪肝炎，糖尿病，胰岛素抵抗，代谢综合征，丙型肝炎病毒感染，痤疮或其他皮肤疾病。
• New cannabinoid receptor antagonists as pharmacological tool
  作者：Pedro González-Naranjo、Concepción Pérez、Rocío Girón、Eva M. Sánchez-Robles、María I. Martín-Fontelles、Natalia Carrillo-López、Julia Martín-Vírgala、Manuel Naves、Nuria E. Campillo、Juan A. Páez

  DOI：10.1016/j.bmc.2020.115672

  日期：2020.10

  pharmacological evaluation of a new series of cannabinoid receptor antagonists of indazole ether derivatives have been performed. Pharmacological evaluation includes radioligand binding assays with [3H]-CP55940 for CB1 and CB2 receptors and functional activity for cannabinoid receptors on isolated tissue. In addition, functional activity of the two synthetic cannabinoids antagonists 18 (PGN36) and 17 (PGN38)

  已经进行了一系列新的吲唑醚衍生物的大麻素受体拮抗剂的合成和药理学评估。药理学评估包括使用[ 3 H] -CP55940对CB1和CB2受体进行放射性配体结合测定，并对分离的组织上的大麻素受体进行功能活性。此外，两种合成大麻素拮抗剂18（PGN36）和17的功能活性（PGN38）在成骨细胞系MC3T3-E1中进行，该细胞系能够在成骨条件下表达CB2R。两种拮抗剂均消除了众所周知的骨活性诱导剂HU308激动剂对I型胶原蛋白基因表达的增加。药理测试结果表明，这些衍生物中有四个充当CB2R大麻素拮抗剂。尤其是，化合物17（PGN38）和18（PGN36）有望成为有前途的候选药物。
• [EN] PYRAZOLE DERIVATIVES AS P38 MAP INHIBITORS<br/>[FR] DÉRIVÉS DE PYRAZOLE UTILISÉS COMME INHIBITEURS DE MAP P38
  申请人：RESPIVERT LIMTED

  公开号：WO2014033448A1

  公开（公告）日：2014-03-06

  Compounds of formula (I) wherein R1, R2, J, Q, V, X, Y and Z are defined herein are disclosed. The compounds are inhibitors of the family of p38 mitogen-activated protein kinase enzymes (referred to herein as p38 MAP kinase inhibitors), particularly the alpha sub-type thereof, and of Syk kinase and the Src family of tyrosine kinases. The compounds may be used in therapy, including in pharmaceutical combinations, especially in the treatment of inflammatory diseases, in particular inflammatory diseases of the lung, such as asthma and COPD, as well as those of the gastrointestinal tract, such as ulcerative colitis and Crohn's disease and of the eye, such as uveitis.

  公开了具有式（I）的化合物，其中R1、R2、J、Q、V、X、Y和Z的定义如本文所述。这些化合物是p38丝裂原活化蛋白激酶酶家族（以下简称为p38 MAP激酶抑制剂）的抑制剂，特别是其α亚型，以及Syk激酶和Src酪氨酸激酶家族的抑制剂。这些化合物可用于治疗，包括在药物组合中，特别是用于治疗炎症性疾病，特别是肺部的炎症性疾病，如哮喘和COPD，以及胃肠道的炎症性疾病，如溃疡性结肠炎和克罗恩病，以及眼部的炎症性疾病，如葡萄膜炎。

表征谱图