4,6-二氯烟酸甲酯 | 65973-52-6

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 4,6-二氯烟酸甲酯
• 中文别名: 4,6-二氯吡啶-3-羧酸甲酯
• 英文名称: methyl 4,6-dichloropyridine-3-carboxylate
• 英文别名: methyl 4,6-dichloronicotinate；4,6-dichloro-nicotinic acid methyl ester；4,6-dichloropyridine-3-carboxylic acid methyl ester
• CAS: 65973-52-6
• 化学式: C₇H₅Cl₂NO₂
• mdl: MFCD04125732
• 分子量: 206.028
• InChiKey: JEJMDUMJSZTJTI-UHFFFAOYSA-N

物化性质

• 熔点：
  41-43°
• 沸点：
  260.0±35.0 °C(Predicted)
• 密度：
  1.426±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 安全说明：
  S24/25
• 危险类别码：
  R22
• 海关编码：
  2933399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 4,6-dichloronicotinate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
Avoid breathing dust/fume/gas/mist/vapours/spray
P261:
P280: Wear protective gloves/protective clothing/eye protection/face protection
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: Methyl 4,6-dichloronicotinate
CAS number: 65973-52-6

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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.
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
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H5Cl2NO2
Molecular weight: 206.0

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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

甲壳素应用广泛，4,6-二氯烟酸甲酯可作为有机合成中间体和医药中间体，在实验室研发和化工生产中均有着重要的作用。

反应信息

• 作为反应物：
  描述：

  4,6-二氯烟酸甲酯 在 草酰氯 、 水 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 、 lithium hydroxide 作用下， 以 乙醇 为溶剂， 反应 7.0h， 生成 6-chloro-4-(cyclopentylamino)-N-methylnicotinamide
  参考文献：
  名称：

  发现和基于结构的设计作为有效和选择性IRAK4抑制剂的4,6-二氨基烟酰胺

  摘要：

  识别用于治疗自身免疫性疾病的IRAK4的小分子抑制剂一直是研究的热点。我们发现了有效抑制IRAK4的新型4，6-二氨基烟酰胺。与IRAK4结合的抑制剂的X射线晶体结构有助于优化工作。结构活性关系（SAR）研究导致鉴定了在LTA刺激的细胞分析中表现出亚微摩尔效价的化合物29。

  DOI：

  10.1016/j.bmcl.2017.09.029
• 作为产物：
  描述：

  1,3-丙酮二羧酸二甲酯 在 ammonium hydroxide 、 乙酸酐 、 三氯氧磷 作用下， 反应 4.0h， 生成 4,6-二氯烟酸甲酯
  参考文献：
  名称：

  一种新型4,6-二氯吡啶衍生物的简便合成，抗菌和抗氧化活性的生物学评估以及对接研究

  摘要：

  使用常规加热和无溶剂微波辐射技术，可以轻松合成新的4,6-二氯吡啶衍生物5（af），6（ac）和7（ac）。结果表明，后一种方法优于常规加热方法。产品操作简便，反应迅速和条件温和是该协议的显着特征。基于各种光谱方法对合成的化合物进行结构阐明。对合成的化合物进行体外评估使用琼脂良好扩散方法对各种微生物菌株的抗微生物活性（最低抑菌浓度； MIC）。在这些化合物中，5c对大多数使用的菌株表现出最佳的抗菌活性，尤其是对金黄色葡萄球菌，大肠杆菌，阿扎根霉和白色念珠菌。与其他化合物相比，化合物5a，6a，6c，7a和7c显示出显着的抗氧化活性。除此之外，还对高效化合物5a，6a进行了理论对接研究，6c，7a和7c对属于氧化还原酶家族的三个不同药物靶标的检测结果非常令人满意。

  DOI：

  10.1002/jccs.201600191

文献信息

• [EN] ARYL ETHER-BASE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASES DE TYPE ARYLÉTHER-BASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015038112A1

  公开（公告）日：2015-03-19

  The present disclosure is generally directed to compounds which can inhibit AAK1 (adaptor associated kinase 1), compositions comprising such compounds, and methods for inhibiting AAK1.

  本公开涉及一般可抑制AAK1（适配器相关激酶1）的化合物，包括这些化合物的组合物，以及抑制AAK1的方法。
• IRAK DEGRADERS AND USES THEREOF
  申请人：Kymera Therapeutics, Inc.

  公开号：US20190192668A1

  公开（公告）日：2019-06-27

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。
• [EN] HETEROARYL SUBSTITUTED HETEROCYCLYL SULFONES<br/>[FR] SULFONES À HÉTÉROCYCLYLES À SUBSTITUTION HÉTÉROARYLE
  申请人：GRUENENTHAL GMBH

  公开号：WO2015158427A1

  公开（公告）日：2015-10-22

  The invention relates to aryl substituted heterocyclyl sulfones as voltage gated calcium channel blockers, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及芳基取代的杂环磺酮作为电压门控钙通道阻滞剂，以及含有这些化合物的药物组合物，还涉及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。
• [EN] HETEROCYCLIC COMPOUNDS AS INHIBITORS OF HPK1<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS DE HPK1
  申请人：GUANGDONG NEWOPP BIOPHARMACEUTICALS CO LTD

  公开号：WO2021004547A1

  公开（公告）日：2021-01-14

  This disclosure relates to heterocyclics as inhibitors of HPK1, in particular relates to a compound of Formula I or a pharmaceutically acceptable salt thereof, and a pharmaceutical composition comprising said compound that useful for treatment of HPK1 mediated diseases and conditions such as cancer. (I)

  这项披露涉及杂环化合物作为HPK1的抑制剂，特别涉及公式I的化合物或其药用盐，以及包含该化合物的药物组合物，用于治疗HPK1介导的疾病和状况，如癌症。 (I)
• TBK/IKK INHIBITOR COMPOUNDS AND USES THEREOF
  申请人：Merck Patent GmbH

  公开号：US20160376283A1

  公开（公告）日：2016-12-29

  The present invention relates to compounds of Formula I and pharmaceutically acceptable compositions thereof, useful as TBK/IKKε inhibitors.

  本发明涉及式I化合物及其药用可接受的组合物，用作TBK/IKKε抑制剂。