3,6-二氯哒嗪-4-羧酸 | 51149-08-7

• 物质功能分类: 医药中间体 - 杂环化合物 - 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: 3,6-二氯哒嗪-4-羧酸
• 中文别名: 3,6-二氯哒嗪-4-甲酸
• 英文名称: 3,6-dichloropyridazin-4-carboxylic acid
• 英文别名: 3,6-dichloro-pyridazine-4-carboxylic acid；3,6-Dichlor-4-pyridazincarbonsaeure；3,6-Dichloropyridazine-4-carboxylic acid
• CAS: 51149-08-7
• 化学式: C₅H₂Cl₂N₂O₂
• mdl: MFCD00011575
• 分子量: 192.989
• InChiKey: FRCXPDWDMAYSCE-UHFFFAOYSA-N

物化性质

• 熔点：
  142 °C (dec.) (lit.)
• 沸点：
  424.8±40.0 °C(Predicted)
• 密度：
  1.718±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规定使用和储存，则不会分解，目前没有已知的危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 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：
  63.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2933990090
• 危险品运输编号：
  NONH for all modes of transport
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  请将贮藏器保持密封状态，并存放在阴凉干燥处。同时，确保工作环境有良好的通风或排气设施。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3,6-Dichloropyridazine-4-carboxylic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3,6-Dichloropyridazine-4-carboxylic acid
CAS number: 51149-08-7

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C5H2Cl2N2O2
Molecular weight: 193.0

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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

应用广泛的3,6-二氯哒嗪-4-羧酸是有机合成中间体和医药中间体，主要应用于实验室研发过程及化工生产中。

该化合物的制备方法如下：首先由柠康酸酐合成4-甲基哒嗪-3,6-二醇；接着进行氯代反应得到3,6-二氯-4-甲基哒嗪；最后通过氧化步骤将甲基转化为羧酸基团，从而获得目标产物3,6-二氯哒嗪-4-羧酸。

反应信息

• 作为反应物：
  描述：

  3,6-二氯哒嗪-4-羧酸 在 盐酸 、 溶剂黄146 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 生成 6-氯-3-氧代-2,3-二氢哒嗪-4-羧酸甲酯
  参考文献：
  名称：

  酞嗪酮衍生物作为新型乙型肝炎病毒衣壳抑制剂的发现。

  摘要：

  HBV衣壳组装已被视为针对HBV的新抗病毒治疗的诱人靶标。在前导化合物4r的基础上，我们进一步研究了该目标，以鉴定具有适当的抗HBV效能和改善的药代动力学（PK）特性的新型活性化合物。基于4r代谢途径的结构-活性关系研究导致鉴定出具有适当抗HBV效能（体外IC 50 = 0.014±0.004μM ）的酞嗪酮衍生物19f，表明口服生物利用度高和肝暴露。在AAV-HBV /小鼠模型中，管理19f 导致在以150 mg / kg的剂量每天给药两次的4周治疗期间，HBV DNA病毒载量减少了2.67 log。

  DOI：

  10.1021/acs.jmedchem.0c00346
• 作为产物：
  描述：

  Citraconic anhydride 以 硫酸 、 水 、 三氯氧磷 为溶剂， 生成 3,6-二氯哒嗪-4-羧酸
  参考文献：
  名称：

  PROTEIN KINASE INHIBITORS (VARIANTS), USE THEREOF IN TREATING ONCOLOGICAL DISEASES AND A PHARMACEUTICAL COMPOSITION BASED THEREON

  摘要：

  公开号：

  EP2743266B8

文献信息

• SUBSTITUTED ARYL AND HETEROARYL CARBOXYLIC ACID HYDRAZIDES OR SALTS THEREOF AND USE THEREOF TO INCREASE STRESS TOLERANCE IN PLANTS
  申请人：BAYER CROPSCIENCE AKTIENGESELLSCHAFT

  公开号：US20180206495A1

  公开（公告）日：2018-07-26

  Substituted aryl- and heteroarylcarbonyl hydrazides The invention relates to substituted aryl- and heteroarylcarbonyl hydrazides of the general formula (I) or salts thereof where the radicals of the formula (I) are each as defined in the description for enhancing stress tolerance in plants to abiotic stress, and for enhancing plant growth and/or for increasing plant yield.

  该发明涉及通式（I）的取代芳基和杂芳基羰基肼或其盐，其中通式（I）的基团如描述中所定义，用于增强植物对非生物胁迫的耐受性，促进植物生长和/或增加植物产量。
• Anti-infective agents
  申请人：——

  公开号：US20040087577A1

  公开（公告）日：2004-05-06

  Compounds having the formula 1 are hepatitis C (HCV) polymerase inhibitors. Also disclosed are a composition and method for inhibiting hepatitis C (HCV) polymerase, processes for making the compounds, and synthetic intermediates employed in the processes.

  具有公式1的化合物是丙型肝炎（HCV）聚合酶抑制剂。还公开了一种用于抑制丙型肝炎（HCV）聚合酶的组成和方法，用于制造这些化合物的过程，以及在这些过程中使用的合成中间体。
• [EN] ALKYNYL ALCOHOLS AND METHODS OF USE<br/>[FR] ALCOOLS D'ALCYNYLE ET PROCÉDÉS D'UTILISATION CORRESPONDANTS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2015025025A1

  公开（公告）日：2015-02-26

  The invention relates to compounds of Formula (0): wherein Q, A1-A8, R4 and R5 and each has the meaning as described herein. Compounds of Formula (0) and pharmaceutical compositions thereof are useful in the treatment of diseases and disorders in which undesired or over- activation of NF-kB signaling is observed.

  这项发明涉及以下式的化合物（0）：其中Q，A1-A8，R4和R5分别具有如本文所述的含义。式（0）的化合物及其药物组成物在治疗观察到NF-kB信号通路的不良或过度活化的疾病和紊乱中是有用的。
• QUINOLONE ANALOGS AND METHODS RELATED THERETO
  申请人：NAGASAWA Johnny Yasuo

  公开号：US20090093455A1

  公开（公告）日：2009-04-09

  The present invention provides novel quinolone compounds and pharmaceutical composition thereof which may inhibit cell proliferation and/or induce cell apoptosis. The present invention also provides methods of preparing such compounds and compositions, and methods of making and using the same.

  本发明提供了新型喹诺酮化合物及其药物组合物，可以抑制细胞增殖和/或诱导细胞凋亡。本发明还提供了制备这种化合物和组合物的方法，以及制备和使用它们的方法。
• [EN] NOVEL COMPOUNDS FOR THE DIAGNOSIS, TREATMENT AND PREVENTION OF DISEASES ASSOCIATED WITH THE AGGREGATION OF ALPHA-SYNUCLEIN<br/>[FR] NOUVEAUX COMPOSÉS POUR LE DIAGNOSTIC, LE TRAITEMENT ET LA PRÉVENTION DE MALADIES ASSOCIÉES À L'AGRÉGATION DE L'ALPHA-SYNUCLÉINE
  申请人：MODAG GMBH

  公开号：WO2021099518A1

  公开（公告）日：2021-05-27

  The present invention relates to compounds represented by general formula (la), (lb), (lla) or(llb). These compounds are suitable for imaging alpha-synuclein and for diagnosing diseases which are associated with the aggregation of alpha-synuclein. The compounds are also useful for treating and preventing diseases which are associated with the aggregation of alpha-synuclein.

  本发明涉及由通式(la)、(lb)、(lla)或(llb)表示的化合物。这些化合物适用于成像α-突触核蛋白和诊断与α-突触核蛋白聚集相关的疾病。这些化合物还适用于治疗和预防与α-突触核蛋白聚集相关的疾病。