2-氯-3-甲基异烟酸甲酯 | 787596-41-2

• 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-氯-3-甲基异烟酸甲酯
• 中文别名: 2-氯-3-甲基吡啶-4-甲酸甲酯
• 英文名称: methyl 2-chloro-3-methylisonicotinate
• 英文别名: methyl 2-chloro-3-methylpyridine-4-carboxylate
• CAS: 787596-41-2
• 化学式: C₈H₈ClNO₂
• mdl: MFCD08275065
• 分子量: 185.61
• InChiKey: LUWGTKBLQCPEMS-UHFFFAOYSA-N

物化性质

• 沸点：
  266.4±35.0 °C(Predicted)
• 密度：
  1.247±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-chloro-3-methylisonicotinate
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: Methyl 2-chloro-3-methylisonicotinate
CAS number: 787596-41-2

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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: C8H8ClNO2
Molecular weight: 185.6

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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：

  2-氯-3-甲基异烟酸甲酯 在 2,6-二甲基吡啶 、 盐酸 、 4-二甲氨基吡啶 、 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 N-溴代丁二酰亚胺(NBS) 、 锂硼氢 、 四(三苯基膦)钯 、 偶氮二异丁腈 、 potassium acetate 、 过氧化脲素 、 甲基磺酰氯 、 三乙胺 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 三氟乙酸酐 、 三甲胺 、 三氯氧磷 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 四氯化碳 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 100.0 ℃ 、400.01 kPa 条件下， 反应 173.5h， 生成 6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
  参考文献：
  名称：

  WO2020100027A5

  摘要：

  公开号：

  WO2020100027A5
• 作为产物：
  描述：

  2-氯-N,3-二甲基-N-苯基-4-吡啶羧酰胺 在 硫酸 、 potassium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 64.5h， 生成 2-氯-3-甲基异烟酸甲酯
  参考文献：
  名称：

  [EN] SUBSTITUTED BENZENE COMPOUNDS
  [FR] COMPOSÉS DE BENZÈNES SUBSTITUÉS

  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与这些化合物和药物组合物来治疗癌症的方法。本发明还涉及利用这些化合物进行研究或其他非治疗目的的用途。

  公开号：

  WO2012142513A1

文献信息

• [EN] AMINE-LINKED C3-GLUTARIMIDE DEGRONIMERS FOR TARGET PROTEIN DEGRADATION<br/>[FR] DÉGRONIMÈRES DE C3-GLUTARIMIDE LIÉS À UNE AMINE POUR LA DÉGRADATION DE PROTÉINES CIBLES
  申请人：C4 THERAPEUTICS INC

  公开号：WO2017197051A1

  公开（公告）日：2017-11-16

  This invention provides amine-linked C3-glutarimide Degronimers and Degrons for therapeutic applications as described further herein, and methods of use and compositions thereof as well as methods for their preparation.

  这项发明提供了胺连接的C3-戊二酰亚胺Degronimers和Degrons，用于治疗应用，如本文进一步描述的，以及它们的使用方法、组合物以及它们的制备方法。
• [EN] AMINOPYRAZINE COMPOUNDS AS HPK1 INHIBITOR AND THE USE THEREOF<br/>[FR] COMPOSÉS D'AMINOPYRAZINE UTILISÉS EN TANT QU'INHIBITEURS DE HPK1 ET LEUR UTILISATION
  申请人：BEIGENE LTD

  公开号：WO2021032148A1

  公开（公告）日：2021-02-25

  Disclosed herein is an aminopyrazine compound of Formula (I), or a stereoisomer thereof, or a pharmaceutically acceptable salt thereof, and pharmaceutical compositions comprising thereof. Also disclosed is a method of treating HPK1 related disorders or diseases by using the compound disclosed herein.

  本文揭示了一种式(I)的氨基吡嗪化合物，或其立体异构体，或其药学上可接受的盐，以及包含它们的药物组合物。还公开了利用本文所披露的化合物治疗HPK1相关疾病或疾病的方法。
• [EN] INHIBITORS OF CBL-B AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE CBL-B ET LEURS PROCÉDÉS D'UTILISATION
  申请人：NURIX THERAPEUTICS INC

  公开号：WO2019148005A1

  公开（公告）日：2019-08-01

  Compounds, compositions, and methods for use in inhibiting the E3 enzyme Cbl-b in the ubiquitin proteasome pathway are disclosed. The compounds, compositions, and methods can be used to modulate the immune system, to treat diseases amenable to immune system modulation, and for treatment of cells in vivo, in vitro, or ex vivo.

  揭示了用于抑制泛素蛋白酶体途径中的E3酶Cbl-b的化合物、组合物和使用方法。这些化合物、组合物和方法可用于调节免疫系统，治疗适合免疫系统调节的疾病，并用于体内、体外或体外细胞的治疗。
• [EN] BROMODOMAIN TARGETING DEGRONIMERS FOR TARGET PROTEIN DEGRADATION<br/>[FR] DÉGRONIMÈRES CIBLANT UN BROMODOMAINE POUR LA DÉGRADATION DE PROTÉINES CIBLES
  申请人：C4 THERAPEUTICS INC

  公开号：WO2017197056A1

  公开（公告）日：2017-11-16

  This invention provides a Degronimer that has an E3 Ubiquitin Ligase targeting moiety (Degron) that can be linked to a Targeting Ligand for a bromodomain protein selected for in vivo degradation to achieve a therapeutic effect, and methods of use and compositions thereof as well as methods for their preparation.

  这项发明提供了一种Degronimer，它具有可与靶向配体连接的E3泛素连接酶靶向部位（Degron），该靶向配体选择用于体内降解溴结构域蛋白以实现治疗效果，并提供了使用方法、组合物以及它们的制备方法。
• Discovery of Brain-Penetrant Glucosylceramide Synthase Inhibitors with a Novel Pharmacophore
  作者：Yuta Tanaka、Masaki Seto、Keiko Kakegawa、Kazuaki Takami、Fumiaki Kikuchi、Takeshi Yamamoto、Minoru Nakamura、Masaki Daini、Masataka Murakami、Tomohiro Ohashi、Takahito Kasahara、Junsi Wang、Zenichi Ikeda、Yasufumi Wada、Florian Puenner、Takahiro Fujii、Masakazu Inazuka、Sho Sato、Tomohiko Suzaki、Jeong-Ho Oak、Yuichi Takai、Hiroshi Kohara、Kouya Kimoto、Hideyuki Oki、Satoshi Mikami、Minoru Sasaki、Yuta Tanaka

  DOI：10.1021/acs.jmedchem.1c02078

  日期：2022.3.10

  absorption, distribution, metabolism, elimination, toxicity (ADMETox) profile resulted in the discovery of T-036, a potent GCS inhibitor in vivo. Pharmacophore-based scaffold hopping was performed to mitigate safety concerns associated with T-036. The ring opening of T-036 resulted in another potent GCS inhibitor with a lower toxicological risk, T-690, which reduced glucosylceramide in a dose-dependent manner

  葡萄糖神经酰胺合酶 (GCS) 的抑制是戈谢病的主要治疗策略，并且已被建议作为治疗帕金森病的潜在靶点。在此，我们报告了新的脑渗透 GCS 抑制剂的发现。对构效关系的评估揭示了该系列中独特的药效团。芳环 A 的亲脂性邻位取代基和芳环 B 的适当方向性是效力的关键。吸收、分布、代谢、消除、毒性 (ADMETox) 曲线的优化导致发现了T-036，一种有效的体内 GCS 抑制剂。进行基于药效团的支架跳跃以减轻与T-036相关的安全问题。T-036的开环导致另一种具有较低毒理学风险的强效 GCS 抑制剂T-690以剂量依赖性方式减少小鼠血浆和皮质中的葡萄糖神经酰胺。最后，我们讨论了赋予独特抑制模式和降低心血管风险的化合物的结构方面。