3-(氨基甲基)-4,6-二甲基吡啶-2(1H)-酮盐酸盐 | 1173081-96-3

• 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: 3-(氨基甲基)-4,6-二甲基吡啶-2(1H)-酮盐酸盐
• 中文别名: 3-(氨甲基)-4,6-二甲基吡啶-2(1H)-酮盐酸盐；3-氨甲基-4,6-二甲基-2-吡啶酮.盐酸盐；3-(氨甲基)-4,6-二甲基-1H-吡啶-2-酮盐酸盐；3 - (氨甲基)-4,6 - 二甲基-1H-吡啶-2 - 酮盐酸盐
• 英文名称: 3-(aminomethyl)-4,6-dimethylpyridin-2(1H)-one hydrochloride
• 英文别名: 3-(aminomethyl)-4,6-dimethyl-2(1H)-pyridinone hydrochloride；3-(aminomethyl)-4,6-lutidine-2(1H)-one hydrochloride；3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one hydrochloride；3-(aminomethyl)-4,6-dimethylpyridine-2(1H)-one hydrochloride；(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylazanium;chloride
• CAS: 1173081-96-3
• 化学式: C₈H₁₂N₂O*ClH
• mdl: MFCD09053337
• 分子量: 188.657
• InChiKey: ZMDPNGUJHPRAMG-UHFFFAOYSA-N

物化性质

• 熔点：
  312-315℃

计算性质

• 辛醇/水分配系数(LogP)：
  -0.53
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  55.1
• 氢给体数：
  3
• 氢受体数：
  2

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温下保存于惰性气体中

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(Aminomethyl)-4,6-dimethyl-1h-pyridin-2-one, HCl
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: 3-(Aminomethyl)-4,6-dimethyl-1h-pyridin-2-one, HCl
CAS number: 1173081-96-3

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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: C8H12N2O.ClH
Molecular weight: 188.7

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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

反应信息

• 作为反应物：
  描述：

  3-(氨基甲基)-4,6-二甲基吡啶-2(1H)-酮盐酸盐 在 盐酸 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 1.0h， 生成 N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(piperidin-4-ylethynyl)benzamide
  参考文献：
  名称：

  Substituted Benzene Compounds

  摘要：

  本发明涉及取代苯化合物。本发明还涉及含有这些化合物的药物组合物以及通过向需要的受试者投予这些化合物和药物组合物来治疗癌症的方法。本发明还涉及将这些化合物用于研究或其他非治疗目的的用途。

  公开号：

  US20140107122A1
• 作为产物：
  描述：

  2-氯-3-氰基-4,6-二甲基吡啶 在 盐酸 、 lithium aluminium tetrahydride 、 甲基叔丁基醚 、 sodium 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 11.0h， 生成 3-(氨基甲基)-4,6-二甲基吡啶-2(1H)-酮盐酸盐
  参考文献：
  名称：

  ARYL AND HETEROARYL FUSED LACTAMS

  摘要：

  本发明涉及具有通用公式（I）的化合物，其中R1，R2，U，V，L，M，R5，m，X，Y和Z定义如本文中所述，以及药用可接受的盐，包含此类化合物和盐的药物组合物，以及使用此类化合物、盐和组合物治疗异常细胞生长，包括癌症的方法。

  公开号：

  US20140179667A1
• 作为试剂：
  描述：

  6-溴-1-(仲丁基)-3-甲基-1H-吲哚-4-羧酸 、 3-(氨基甲基)-4,6-二甲基吡啶-2(1H)-酮盐酸盐 在 3-(氨基甲基)-4,6-二甲基吡啶-2(1H)-酮盐酸盐 作用下， 以82的产率得到6-溴-1-(仲丁基)-N-((4,6-二甲基-2-氧代-1,2-二氢吡啶-3-基)甲基)-3-
  参考文献：
  名称：

  Synth. Commun. 2016, 46, 1215-1222

  摘要：

  DOI：

文献信息

• 降解EZH2蛋白的小分子化合物
  申请人：清华大学

  公开号：CN111303133A

  公开（公告）日：2020-06-19

  本发明提出了一种化合物，其为式I所示化合物或其立体异构体、几何异构体、互变异构体、氮氧化物、水合物、溶剂化物、代谢产物、药学上可接受的盐或前药：其中，X表示EZH2蛋白的配体，Z表示E3连接酶的配体，Y表示连接X和Z的链。本发明所提出的化合物是一种可以降解EZH2的PROTAC分子，与已有的EZH2抑制剂相比，本发明涉及的小分子化合物具有快速抑制肿瘤增殖的能力，有潜力成为治疗恶性肿瘤的有效治疗方式。X‑Y‑Z 式I。
• HISTONE METHYLTRANSFERASE EZH2 INHIBITOR, PREPARATION METHOD AND PHARMACEUTICAL USE THEREOF
  申请人：ANCUREALL PHARMACEUTICAL (SHANGHAI) CO., LTD.

  公开号：US20190345139A1

  公开（公告）日：2019-11-14

  The invention relates to a histone methyltransferase EZH2 inhibitor, a preparation method and pharmaceutical use thereof. In particular, the invention relates to a compound represented by the general formula (I), a preparation method thereof, a pharmaceutical composition containing the same, and a use thereof as a histone methyltransferase EZH2 inhibitor for treating diseases associated with the histone methyltransferase EZH2, especially cancer. The definition of each substituents in the general formula (I) is same as the definition in the specification.

  这项发明涉及一种组蛋白甲基转移酶EZH2抑制剂，其制备方法和药用。具体而言，该发明涉及一种由通式（I）表示的化合物，其制备方法，含有该化合物的药物组合物，以及将其用作组蛋白甲基转移酶EZH2抑制剂治疗与组蛋白甲基转移酶EZH2相关的疾病，特别是癌症。通式（I）中每个取代基的定义与规范中的定义相同。
• Asymmetric Cu-Catalyzed Intermolecular Trifluoromethylarylation of Styrenes: Enantioselective Arylation of Benzylic Radicals
  作者：Lianqian Wu、Fei Wang、Xiaolong Wan、Dinghai Wang、Pinhong Chen、Guosheng Liu

  DOI：10.1021/jacs.6b13299

  日期：2017.3.1

  trifluoromethyl-arylation of alkenes has been developed, which provides an efficient approach to access chiral CF3-containing 1,1-diarylmethane derivatives with good to excellent enantioselectivity. Various vinyl arenes and aryl boronic acids are compatible with these conditions. The utility of the method is demonstrated by accessing modified bioactive molecules.

  已经开发了一种新的烯烃不对称自由基三氟甲基芳基化，它提供了一种有效的方法来获得含有手性 CF3 的 1,1-二芳基甲烷衍生物，具有良好到优异的对映选择性。各种乙烯基芳烃和芳基硼酸都与这些条件相容。通过访问修饰的生物活性分子证明了该方法的实用性。
• Design, synthesis and biological activities of pyrrole-3-carboxamide derivatives as EZH2 (enhancer of zeste homologue 2) inhibitors and anticancer agents
  作者：Qifan Zhou、Lina Jia、Fangyu Du、Xiaoyu Dong、Wanyu Sun、Lihui Wang、Guoliang Chen

  DOI：10.1039/c9nj04713a

  日期：——

  Zeste enhancer homolog 2 (EZH2) is highly expressed in various malignant tumors, which could silence tumor suppressor genes via trimethylation of H3K27. Herein was first reported a novel series of pyrrole-3-carboxamide derivatives carrying a pyridone fragment as EZH2 inhibitors. By combining computational modeling, in vitro cellular assays and further rational structure–activity relationship exploration

  Zeste增强子同源物2（EZH2）在各种恶性肿瘤中高表达，可以通过H3K27的三甲基化沉默沉默抑癌基因。本文首先报道了一系列带有吡啶酮片段作为EZH2抑制剂的吡咯-3-羧酰胺衍生物。通过将计算模型，体外细胞分析以及进一步的合理的构效关系探索和优化相结合，化合物DM-01对EZH2具有强大的抑制作用。在蛋白质印迹试验中，发现DM-01具有降低K562细胞中细胞H3K27me3水平的显着能力。同时，我们的数据显示，敲低A549细胞中的EZH2导致细胞对DM-01的敏感性降低在50和100μM下 DM-01还可以以剂量依赖的方式增加DIRAS3的转录表达，这是EZH2下游的一种抑癌剂，表明它有必要进一步研究作为先导化合物。
• Preparation Method for Amide Compounds and Use Thereof in Medical Field
  申请人：Shanghai Synergy Pharmaceutical Sciences Co., Ltd.

  公开号：US20220024941A1

  公开（公告）日：2022-01-27

  Provided are a preparation method for amide compounds and use thereof in medical field. Specifically, provided are small molecule amide compounds. Such compounds are inhibitors of enhancer homolog 2 (EZH2) of Zeste gene, and can be used for preventing and/or treating related diseases mediated by EZH2, including tumors, myeloproliferative diseases or autoimmune diseases.

  提供了一种酰胺化合物的制备方法及其在医学领域中的用途。具体来说，提供了小分子酰胺化合物。这些化合物是Zeste基因的增强子同源物2（EZH2）的抑制剂，可用于预防和/或治疗由EZH2介导的相关疾病，包括肿瘤、骨髓增生性疾病或自身免疫疾病。