6-酮-1,6-二氢哒嗪-4-羧酸 | 867130-58-3

• 物质功能分类: 医药中间体 - 哒嗪类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 6-酮-1,6-二氢哒嗪-4-羧酸
• 中文别名: 3-氧代-2,3-二氢哒嗪-5-甲酸
• 英文名称: 6-oxo-1,6-dihydropyridazine-4-carboxylic acid
• 英文别名: 6-oxo-1H-pyridazine-4-carboxylic acid
• CAS: 867130-58-3
• 化学式: C₅H₄N₂O₃
• 分子量: 140.098
• InChiKey: PSMIHCDKMNXTAY-UHFFFAOYSA-N

物化性质

• 熔点：
  303 °C
• 密度：
  1.63±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  78.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-Oxo-1,6-dihydropyridazine-4-carboxylic 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: 6-Oxo-1,6-dihydropyridazine-4-carboxylic acid
CAS number: 867130-58-3

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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: C5H4N2O3
Molecular weight: 140.1

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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：

  6-酮-1,6-二氢哒嗪-4-羧酸 在 sulfur tetrafluoride 、 氢氟酸 作用下， 反应 24.0h， 以79%的产率得到5-三氟甲基-2H-哒嗪-3-酮
  参考文献：
  名称：

  （杂）芳族酸的脱氧氟化。

  摘要：

  通过用四氟化硫对肉桂酸和（杂）芳族羧酸进行脱氧氟化反应，合成了不同的三氟甲基取代的化合物。所得产物用作制备新型氟化氨基酸，苯胺和脂肪胺的原料，这些氟化物是药物化学和农业化学的重要组成部分。

  DOI：

  10.1021/acs.joc.9b03011
• 作为产物：
  描述：

  甲酸基丁二酸二乙酯 在 盐酸 、 水 、 溴 、 溶剂黄146 、 肼 作用下， 反应 2.0h， 生成 6-酮-1,6-二氢哒嗪-4-羧酸
  参考文献：
  名称：

  The Reaction of α-Acylsuccinic Esters With Hydrazine

  摘要：

  DOI：

  10.1021/ja01617a065

文献信息

• MGluR5 modulators V
  申请人：Wallberg Andreas

  公开号：US20070259860A1

  公开（公告）日：2007-11-08

  The present invention is directed to novel compounds, to a process for their preparation, their use in therapy and pharmaceutical compositions comprising the novel compounds.

  本发明涉及新化合物，以及用于它们制备的方法，它们在治疗中的应用以及包含这些新化合物的药物组合物。
• [EN] MACROCYCLIC BROAD SPECTRUM ANTIBIOTICS<br/>[FR] ANTIBIOTIQUES MACROCYCLIQUES À LARGE SPECTRE
  申请人：GENENTECH INC

  公开号：WO2020243155A1

  公开（公告）日：2020-12-03

  Provided herein are antibacterial compounds, wherein the compounds in some embodiments have broad spectrum bioactivity. In various embodiments, the compounds act by inhibition of bacterial type 1 signal peptidases SpsB and/or LepB, an essential protein in bacteria. Pharmaceutical compositions and methods for treatment using the compounds described herein are also provided.

  本文提供了抗菌化合物，其中在某些实施例中，这些化合物具有广谱生物活性。在各种实施例中，这些化合物通过抑制细菌类型1信号肽酶SpsB和/或LepB来发挥作用，这是细菌中的一种必需蛋白质。还提供了使用所述化合物的药物组合物和治疗方法。
• MGluR5 modulators I
  申请人：Wallberg Andreas

  公开号：US20070259862A1

  公开（公告）日：2007-11-08

  The present invention is directed to novel compounds, to a process for their preparation, their use in therapy and pharmaceutical compositions comprising the novel compounds.

  本发明涉及新化合物，以及用于它们的制备方法，它们在治疗中的应用以及包含这些新化合物的药物组合物。
• [EN] FLUOROALKYL-OXADIAZOLES AND USES THEREOF<br/>[FR] OXADIAZOLES FLUOROALKYLÉS ET LEURS UTILISATIONS
  申请人：TENAYA THERAPEUTICS INC

  公开号：WO2021127643A1

  公开（公告）日：2021-06-24

  Provided herein are compounds identified as inhibitors of HDAC6 activity that can be used to treat various diseases and disorders.

  本文提供了被识别为HDAC6活性抑制剂的化合物，可用于治疗各种疾病和疾患。
• Novel Antitubercular 6-Dialkylaminopyrimidine Carboxamides from Phenotypic Whole-Cell High Throughput Screening of a SoftFocus Library: Structure–Activity Relationship and Target Identification Studies
  作者：Colin R. Wilson、Richard K. Gessner、Atica Moosa、Ronnett Seldon、Digby F. Warner、Valerie Mizrahi、Candice Soares de Melo、Sandile B. Simelane、Aloysius Nchinda、Efrem Abay、Dale Taylor、Mathew Njoroge、Christel Brunschwig、Nina Lawrence、Helena I. M. Boshoff、Clifton E. Barry、Frederick A. Sirgel、Paul van Helden、C. John Harris、Richard Gordon、Sonja Ghidelli-Disse、Hannah Pflaumer、Markus Boesche、Gerard Drewes、Olalla Sanz、Gracia Santos、Maria José Rebollo-Lopez、Beatriz Urones、Carolyn Selenski、Maria Jose Lafuente-Monasterio、Matthew Axtman、Joël Lelièvre、Lluis Ballell、Rudolf Mueller、Leslie J. Street、Sandeep R. Ghorpade、Kelly Chibale

  DOI：10.1021/acs.jmedchem.7b01347

  日期：2017.12.28

  homeostasis, and DNA damage. Among the hits that passed this screening cascade, a 6-dialkylaminopyrimidine carboxamide series was prioritized for hit to lead optimization. Compounds from this series were active against clinical Mtb strains, while no cross-resistance to conventional antituberculosis drugs was observed. This suggested a novel mechanism of action, which was confirmed by chemoproteomic analysis

  针对结核分枝杆菌（Mtb），筛选了约3.5万种化合物的BioFocus DPI SoftFocus库，以鉴定具有抗结核活性的新型命中物。在生物学分类试验中评估了这些命中物，以排除建议通过经常遇到的混杂作用机制起作用的化合物，包括抑制细胞色素bc 1的QcrB亚基。复杂，细胞壁稳态破坏和DNA损伤。在通过该筛选级联反应的命中方法中，优先选择6-二烷基氨基嘧啶羧酰胺系列以进行命中优化。该系列化合物对临床Mtb菌株具有活性，而未观察到对常规抗结核药物的交叉耐药性。这表明了一种新的作用机理，通过化学计量学分析得到了证实，从而将BCG_3193和BCG_3827鉴定为功能未知的系列的推定靶标。初步的结构活性关系研究得出了具有中等至有效抗结核活性并改善了理化性质的化合物。