3-溴-2-(氯甲基)吡啶 | 122851-69-8

• 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-溴-2-(氯甲基)吡啶
• 中文别名: 2-(氯甲基)-3-溴吡啶
• 英文名称: 3-bromo-2-(chloromethyl)pyridine
• CAS: 122851-69-8
• 化学式: C₆H₅BrClN
• 分子量: 206.469
• InChiKey: FGRPSQGAABFCHF-UHFFFAOYSA-N

物化性质

• 熔点：
  46-46.5 °C(Solv: hexane (110-54-3); ethyl ether (60-29-7))
• 沸点：
  237.9±25.0 °C(Predicted)
• 密度：
  1.631±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  12.9
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933399090
• 包装等级：
  II
• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P321,P363,P405,P501
• 危险品运输编号：
  3261
• 危险性描述：
  H314

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-2-(chloromethyl)pyridine
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-Bromo-2-(chloromethyl)pyridine
CAS number: 122851-69-8

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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: C6H5BrClN
Molecular weight: 206.5

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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, hydrogen bromide.

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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-溴-2-(氯甲基)吡啶 在 15-冠醚-5 、 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 4.0h， 生成 3-methylthio-2-cyanomethylpyridine
  参考文献：
  名称：

  A synthesis of some pyridinylpyrimidines from ketenedithioacetals

  摘要：

  DOI：

  10.1016/s0040-4020(01)80045-4
• 作为产物：
  描述：

  3-溴-2-吡啶甲酸甲酯 在 sodium tetrahydroborate 、 氯化亚砜 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 15.0h， 生成 3-溴-2-(氯甲基)吡啶
  参考文献：
  名称：

  [EN] CRYSTAL FORM OF PYRIMIDO FIVE-MEMBERED NITROGEN HETEROCYCLIC DERIVATIVE AND PREPARATION METHOD THEREFOR
  [FR] FORME CRISTALLINE D'UN DÉRIVÉ PYRIMIDO-HÉTÉROCYCLIQUE AZOTÉ À CINQ CHAÎNONS ET SON PROCÉDÉ DE PRÉPARATION
  [ZH] 一种嘧啶并五元氮杂环类衍生物的晶型及其制备方法

  摘要：

  本公开涉及一种嘧啶并五元氮杂环类衍生物的晶型及其制备方法。具体而言，本公开涉及式(I)所示化合物的不同晶型及其制备方法，本公开提供的式(I)化合物的晶型具备良好的稳定性，可更好地用于临床治疗。

  公开号：

  WO2022135568A1

文献信息

• [EN] SUBSTITUTED PIPERIDINE COMPOUND AND USE THEREOF<br/>[FR] COMPOSÉ DE PIPÉRIDINE SUBSTITUÉE ET SON UTILISATION
  申请人：TAKEDA PHARMACEUTICALS CO

  公开号：WO2017135306A1

  公开（公告）日：2017-08-10

  Provided is a substituted piperidine compound having an orexin type 2 receptor agonist activity. A compound represented by the formula (I): wherein each symbol is as described in the DESCRIPTION, or a salt thereof has an orexin type 2 receptor agonist activity, and is useful as a prophylactic or therapeutic agent for narcolepsy.

  提供的是一种替代哌啶化合物，具有促进俐克脑肽2型受体激动剂活性。公式（I）所代表的化合物：其中每个符号如描述中所述，或其盐具有促进俐克脑肽2型受体激动剂活性，并且可用作嗜睡症的预防或治疗药物。
• 含氮杂芳类衍生物的盐及其晶型
  申请人：上海翰森生物医药科技有限公司

  公开号：CN113493440A

  公开（公告）日：2021-10-12

  本发明涉及一种含氮杂芳类衍生物的盐及其晶型。具体涉及一种具有通式(I)化合物的盐及其晶型、制备方法和含有治疗、有效量的该类衍生物的盐及其晶型的药物组合物，及其作为蛋白酪氨酸磷酸酶‑2C(SHP2)抑制剂，在治疗白血病、神经母细胞瘤、黑色素瘤、乳癌、肺癌及其结肠癌等疾病或病症的用途。
• GLUCOCORTICOID RECEPTOR MODULATOR AND METHODS OF USE
  申请人：Carson Matthew William

  公开号：US20100069425A1

  公开（公告）日：2010-03-18

  The present invention provides Compound (I): Compound (I) or a pharmaceutically acceptable salt thereof; pharmaceutical compositions comprising Compound (I) in combination with one or more pharmaceutically acceptable carriers, excipients, or diluents; and methods for the treatment of inflammatory and immune disorders comprising administering to a patient in need thereof an effective amount of Compound (I) or a pharmaceutically acceptable salt thereof.

  本发明提供化合物（I）：化合物（I）或其药学上可接受的盐；含有化合物（I）与一个或多个药学上可接受的载体、赋形剂或稀释剂的药物组合物；以及治疗炎症和免疫性疾病的方法，包括向需要的患者施用有效量的化合物（I）或其药学上可接受的盐。
• Discovery of TAK-925 as a Potent, Selective, and Brain-Penetrant Orexin 2 Receptor Agonist
  作者：Tatsuhiko Fujimoto、Kentaro Rikimaru、Koichiro Fukuda、Hiromichi Sugimoto、Kei Masuda、Norio Ohyabu、Yoshihiro Banno、Norihito Tokunaga、Tetsuji Kawamoto、Yoshihide Tomata、Yasumi Kumagai、Motoo Iida、Yoichi Nagano、Mariko Yoneyama-Hirozane、Yuji Shimizu、Katsunori Sasa、Takashi Ishikawa、Hiroshi Yukitake、Mitsuhiro Ito、Kazunobu Aoyama、Takahiro Matsumoto

  DOI：10.1021/acsmedchemlett.1c00626

  日期：2022.3.10

  TAK-925, a potent, selective, and brain-penetrant orexin 2 receptor (OX2R) agonist, [methyl (2R,3S)-3-((methylsulfonyl)amino)-2-(((cis-4-phenylcyclohexyl)oxy)methyl)piperidine-1-carboxylate, 16], was identified through the optimization of compound 2, which was discovered by a high throughput screening (HTS) campaign. Subcutaneous administration of compound 16 produced wake-promoting effects in mice

  TAK-925，一种强效、选择性和脑渗透性食欲素 2 受体 (OX2R) 激动剂，[甲基 (2 R ,3 S )-3-((甲基磺酰基)氨基)-2-(((顺式-4-苯基环己基)oxy)methyl)piperidine-1-carboxylate, 16 ]，是通过优化化合物2鉴定的，该化合物是通过高通量筛选 (HTS) 活动发现的。化合物16的皮下给药在小鼠睡眠阶段产生了促醒作用。正在开发用于治疗发作性睡病和其他相关疾病的化合物16 (TAK-925)。
• PYRIMIDINE AND FIVE-MEMBERED NITROGEN HETEROCYCLE DERIVATIVE, PREPARATION METHOD THEREFOR, AND MEDICAL USES THEREOF
  申请人：Tuojie Biotech (Shanghai) Co., Ltd.

  公开号：EP3889153A1

  公开（公告）日：2021-10-06

  The present invention relates to a pyrimidine and a five-membered nitrogen heterocycle derivative, a preparation method therefor, and the medical uses thereof. Particularly, the present invention relates to a pyrimidine and a five-membered nitrogen heterocycle derivative represented by the general formula (I), a preparation method thereof, a pharmaceutical composition containing the derivative, and the uses thereof as a SHP2 inhibitor for use in the prevention and/or treatment of tumor or cancer, wherein each substituent in the general formula (I) is as defined in the description.

  本发明涉及一种嘧啶和五元氮杂环衍生物、其制备方法及其医疗用途。特别是，本发明涉及一种由通式（I）表示的嘧啶和五元氮杂环衍生物、其制备方法、含有该衍生物的药物组合物及其作为 SHP2 抑制剂用于预防和/或治疗肿瘤或癌症的用途，其中通式（I）中的每个取代基如描述中所定义。