2-((吡啶-3-基氨基)亚甲基)丙二酸二乙酯 | 14029-71-1

• 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: 2-((吡啶-3-基氨基)亚甲基)丙二酸二乙酯
• 中文别名: 1,3-二乙基2-{[[(吡啶-3-基)氨基]亚甲基}丙二酸酯
• 英文名称: 2-(pyridin-3-yl)aminomethylene-malonic acid diethyl ester
• 英文别名: 2-((pyridin-3-ylamino)methylene)malonate diethyl ester；diethyl 2-((pyridine-3-ylamino)methylene)malonate；diethyl 2-(3-pyridylaminomethylene)malonate；diethyl (3-pyridyl)aminomethylenemalonate；([3]pyridylamino-methylene)-malonic acid diethyl ester；([3]Pyridylamino-methylen)-malonsaeure-diaethylester；Diethyl 2-((pyridin-3-ylamino)methylene)malonate；diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate
• CAS: 14029-71-1
• 化学式: C₁₃H₁₆N₂O₄
• 分子量: 264.281
• InChiKey: GFMRKZNYVTWEIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  19
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  77.5
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,3-Diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate
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.
1,3-Diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate
Ingredient name:
CAS number: 14029-71-1

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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: C13H16N2O4
Molecular weight: 264.3

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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：

  2-((吡啶-3-基氨基)亚甲基)丙二酸二乙酯 在 sodium hydroxide 作用下， 以 二苯醚 、 水 为溶剂， 反应 17.0h， 生成 4-羟基-1,5-萘啶-3-羧酸
  参考文献：
  名称：

  4-羟基-1,5-萘啶的铂配合物作为发光染料

  摘要：

  4-羟基-1,5-萘啶（HNt）是8-羟基喹啉的衍生物，但HOMO和LUMO的带隙比后者宽。铂（II）与Nt的环金属配合物呈正方形规划几何形状，并且在冷凝介质中极有聚集的趋势。通过检查其在不同浓度下的光致发光光谱可以验证这种现象。在稀溶液中，它呈现黄色荧光，中心在530-555 nm之间，但在浓溶液或固态下红移至660 nm。该系列化合物可用作发光二极管（LED）中的发光染料。在CBP / BCP / AlQ 3或TPBI / LiF / Al中配置ITO / NPB /染料（6％）的LED器件显示黄色到红色，其中NPB，CBP，BCP，AlQ 3和TPBI分别代表4,4'-双[ N-（1-萘基），N-苯基氨基]联苯，4,4'-双（咔唑-9-基）联苯，2,9-二甲基-4,7-二苯基-1,10-菲咯啉，三（8-羟基喹啉基）铝和2,2'，2''-（1,3,5-苯三基）三（1-苯基-1 H-苯并咪唑）。最大光强度超过2

  DOI：

  10.1002/jccs.201100671
• 作为产物：
  描述：

  3-氨基吡啶 、 乙氧基甲叉丙二酸二乙酯 以98%的产率得到2-((吡啶-3-基氨基)亚甲基)丙二酸二乙酯
  参考文献：
  名称：

  4-羟基-1,5-萘啶的铂配合物作为发光染料

  摘要：

  4-羟基-1,5-萘啶（HNt）是8-羟基喹啉的衍生物，但HOMO和LUMO的带隙比后者宽。铂（II）与Nt的环金属配合物呈正方形规划几何形状，并且在冷凝介质中极有聚集的趋势。通过检查其在不同浓度下的光致发光光谱可以验证这种现象。在稀溶液中，它呈现黄色荧光，中心在530-555 nm之间，但在浓溶液或固态下红移至660 nm。该系列化合物可用作发光二极管（LED）中的发光染料。在CBP / BCP / AlQ 3或TPBI / LiF / Al中配置ITO / NPB /染料（6％）的LED器件显示黄色到红色，其中NPB，CBP，BCP，AlQ 3和TPBI分别代表4,4'-双[ N-（1-萘基），N-苯基氨基]联苯，4,4'-双（咔唑-9-基）联苯，2,9-二甲基-4,7-二苯基-1,10-菲咯啉，三（8-羟基喹啉基）铝和2,2'，2''-（1,3,5-苯三基）三（1-苯基-1 H-苯并咪唑）。最大光强度超过2

  DOI：

  10.1002/jccs.201100671

文献信息

• [EN] MACROCYCLIC DERIVATIVES FOR THE TREATMENT OF PROLIFERATIVE DISEASES<br/>[FR] DÉRIVÉS MACROCYCLIQUES POUR LE TRAITEMENT DE MALADIES PROLIFÉRATIVES
  申请人：PFIZER

  公开号：WO2013132376A1

  公开（公告）日：2013-09-12

  The invention relates to compounds of formula (Φ) as further defined herein and to the pharmaceutically acceptable salts thereof, to pharmaceutical compositions comprising such compounds and salts, and to the uses thereof. The compounds and salts of the present invention inhibit anaplastic lymphoma kinase (ALK) and/or EML4-ALK and are useful for treating or ameliorating abnormal cell proliferative disorders, such as cancer.

  该发明涉及本文进一步定义的Φ式化合物及其药用盐，包括含有这些化合物和盐的药物组合物，以及它们的用途。本发明的化合物和盐抑制间变性淋巴瘤激酶（ALK）和/或EML4-ALK，并且适用于治疗或改善异常细胞增殖性疾病，如癌症。
• NAPHTHYRIDINONE DERIVATIVES AND THEIR USE IN THE TREATMENT, AMELIORATION OR PREVENTION OF A VIRAL DISEASE
  申请人：Savira pharmaceuticals GmbH

  公开号：US20140194432A1

  公开（公告）日：2014-07-10

  The present invention relates to a compound having the general formula (V), optionally in the form of a pharmaceutically acceptable salt, solvate, polymorph, codrug, cocrystal, prodrug, tautomer, racemate, enantiomer, or diastereomer or mixture thereof, which are useful in treating, ameloriating or preventing a viral disease. Furthermore, specific combination therapies are disclosed.

  本发明涉及具有通式（V）的化合物，可选地以药学上可接受的盐、溶剂合物、多型体、共药、共晶、前药、互变异构体、外消旋体、对映体或它们的混合物的形式存在，这些化合物在治疗、改善或预防病毒性疾病方面是有用的。此外，还披露了特定的联合疗法。
• [EN] HETEROCYCLIC-FUSED PYRAZOLO[4,3-c]PYRIDIN-3-ONE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS<br/>[FR] MODULATEURS ALLOSTÉRIQUES POSITIFS DE RÉCEPTEUR M1 DE PYRAZOLO[4,3-C]PYRIDIN-3-ONE CONDENSÉE AVEC UN HÉTÉROCYCLE
  申请人：MERCK SHARP & DOHME

  公开号：WO2011041143A1

  公开（公告）日：2011-04-07

  The present invention is directed to heterocyclic fused pyrazole [4,3-c] pyridine-3-one compounds of formula (I): which are M1 receptor positive allosteric modulators and that are useful in the treatment of diseases in which the M1 receptor is involved, such as Alzheimer's disease, schizophrenia, pain or sleep disorders. The invention is also directed to pharmaceutical compositions comprising the compounds, and to the use of the compounds and compositions in the treatment of diseases mediated by the M1 receptor.

  本发明涉及式(I)的杂环融合吡唑[4,3-c]吡啶-3-酮化合物，其为M1受体正向变构调节剂，可用于治疗M1受体参与的疾病，例如阿尔茨海默病、精神分裂症、疼痛或睡眠障碍。本发明还涉及包含该化合物的制药组合物，以及在治疗M1受体介导的疾病中使用该化合物和组合物的方法。
• 一种促进骨折愈合的药物组合物及其制备方 法和用途
  申请人：山东中医药大学

  公开号：CN109223779B

  公开（公告）日：2020-07-17

  本发明涉及医药技术领域，公开了一种促进骨折愈合的药物组合物。从结构上看，该药物组合物的有效作用成分具有下列结构：该药物组合物主要应用于制备促进骨折愈合的药物中。从作用上看，本发明药物对骨质疏松性骨折具有良好的治疗效果，明显促进骨折愈合，降低血液黏度，对骨细胞生长具有重要的促进作用。
• [EN] MALT1 MODULATORS AND USES THEREOF<br/>[FR] MODULATEURS DE MALT1 ET LEURS UTILISATIONS
  申请人：RHEOS MEDICINES INC

  公开号：WO2022081995A1

  公开（公告）日：2022-04-21

  Provided herein are compounds, compositions, and methods useful for modulating MALT1 and tor treating related diseases, disorders, and conditions.

  本文提供了用于调节MALT1并治疗相关疾病、疾病和状况的化合物、组合物和方法。