2-溴-6,7-二氢噻吩并[3,2-C]吡啶--5(4H)-甲酸叔丁酯 | 949922-62-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并吡啶类
• 中文名称: 2-溴-6,7-二氢噻吩并[3,2-C]吡啶--5(4H)-甲酸叔丁酯
• 中文别名: 2-溴-6,7-二氢噻吩并[3,2-c]吡啶-5(4H)-甲酸叔丁酯
• 英文名称: tert-butyl 2-bromo-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
• 英文别名: tert-butyl 2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
• CAS: 949922-62-7
• 化学式: C₁₂H₁₆BrNO₂S
• 分子量: 318.235
• InChiKey: ALVKHVFHUNINLV-UHFFFAOYSA-N

物化性质

• 沸点：
  382.8±42.0 °C(Predicted)
• 密度：
  1.445±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  57.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品运输编号：
  UN3261
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8℃

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 2-bromo-6,7-dihydrothieno[3,2-c]pyridine-5(4h)-carboxylate
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: tert-Butyl 2-bromo-6,7-dihydrothieno[3,2-c]pyridine-5(4h)-carboxylate
CAS number: 949922-62-7

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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: C12H16BrNO2S
Molecular weight: 318.2

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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 bromide, sulfur 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-溴-6,7-二氢噻吩并[3,2-C]吡啶--5(4H)-甲酸叔丁酯 在 盐酸 、 potassium phosphate 、 copper(l) iodide 、 水 、 铜 、 sodium hydride 、 三乙胺 作用下， 以 N,N-二甲基乙醇胺 、 乙醚 、 N,N-二甲基甲酰胺 、 乙腈 、 mineral oil 为溶剂， 反应 32.0h， 生成 普拉格雷
  参考文献：
  名称：

  [EN] A PROCESS FOR MAKING PRASUGREL
  [FR] PROCÉDÉ DE PRÉPARATION DE PRASUGREL

  摘要：

  本发明涉及一般式(A)的化合物，及/或其酸盐，其中R是氢原子或氮保护基或α-环丙基羰基-2-氟苄基基团，而R1、R2独立地是C1-C10烷基基团，可选地具有一个或多个碳原子被羟基取代，或者R1、R2与桥接氮一起可以形成由3至10个碳原子组成的环，该环可选地还包括另一个氮、氧或硫原子，和/或环上的氮、氧或硫取代基，以及制备prasugrel的制备方法和使用方法。

  公开号：

  WO2011110219A1
• 作为产物：
  描述：

  6,7-二氢噻吩并[3,2-C]吡啶-5(4H)-甲酸叔丁酯 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 乙腈 为溶剂， 反应 1.0h， 以92%的产率得到2-溴-6,7-二氢噻吩并[3,2-C]吡啶--5(4H)-甲酸叔丁酯
  参考文献：
  名称：

  设计和合成2-（4,5,6,7-四氢噻吩并吡啶-2-基）-苯并咪唑羧酰胺类作为新型口服有效的聚（ADP-核糖）聚合酶（PARP）抑制剂

  摘要：

  核蛋白聚（ADP-核糖）聚合酶-1/2（PARP-1 / 2）参与被内源或外源过程破坏的DNA修复。在过去十年中，PARP-1 / 2抑制剂已被证明对DNA修复缺陷型肿瘤有效。我们已经开发了一系列4,5,6,7-四氢噻吩并吡啶-2-基苯并咪唑羧酰胺作为新型有效的PARP-1 / 2抑制剂。由该系列得到的最好的化合物是化合物27，该化合物具有出色的PARP-1和PARP-2抑制活性，IC 50分别为18 nM和42 nM。此外，它可以用CC 50选择性杀死BRCA2缺陷的V-C8细胞920 nM。在MDA-MB-436（BRCA-1突变体）异种移植模型中，该化合物具有良好的耐受性，并显示出单药活性。基于以上结果，化合物27已被选为靶向PARP-1 / 2的首要候选药物，其临床前表征也在进行中。

  DOI：

  10.1016/j.ejmech.2018.01.018

文献信息

• COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY
  申请人：CHIESI FARMACEUTICI S.P.A.

  公开号：US20180016267A1

  公开（公告）日：2018-01-18

  Compounds of formula I defined herein act both as muscarinic receptor antagonists and beta2 adrenergic receptor agonists and are useful for the prevention and/or treatment of broncho-obstructive or inflammatory diseases.

  本处定义的I式化合物既作为肌肉收缩受体拮抗剂，又作为β2肾上腺素受体激动剂，可用于预防和/或治疗支气管阻塞或炎症性疾病。
• [EN] O-PHENOXY AND O-BENZYLOXYPROPYLAMINO DERIVATIVES HAVING ACTIVITY AGAINST PAIN<br/>[FR] DÉRIVÉS D'O-PHÉNOXY ET D'O-BENZYLOXYPROPYLAMINO AYANT UNE ACTIVITÉ CONTRE LA DOULEUR
  申请人：ESTEVE PHARMACEUTICALS SA

  公开号：WO2019110137A1

  公开（公告）日：2019-06-13

  The present invention relates to o-phenoxy and o-benzyloxypropylamino derivatives (I) having pharmacological activity towards the α2δ subunit, in particular the a2S-1 subunit, of the voltage-gated calcium channel, to processes of preparation of such compounds, to pharmaceutical compositions comprising them, and to their use in therapy, in particular for the treatment of pain.

  本发明涉及具有药理活性的o-苯氧基和o-苄氧基丙基氨基衍生物(I)，其对于电压门控钙通道的α2δ亚基，特别是a2S-1亚基具有药理活性，涉及制备这类化合物的方法，包括它们的药物组合物，以及它们在治疗中的应用，特别是用于疼痛治疗。
• RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING SAME, AND USE THEREOF
  申请人：BEIJING TIDE PHARMACEUTICAL CO., LTD.

  公开号：US20220002266A1

  公开（公告）日：2022-01-06

  A Rho-associated protein kinase (ROCK) inhibitor represented by formula (I), a pharmaceutical composition comprising same, and a use thereof for preventing or treating ROCK-mediated diseases.

  一个由公式(I)表示的Rho相关蛋白激酶(ROCK)抑制剂，包含该抑制剂的药物组合物，以及用于预防或治疗ROCK介导的疾病的应用。
• 取代的环化合物及其使用方法和用途
  申请人：广东东阳光药业有限公司

  公开号：CN104016979B

  公开（公告）日：2017-05-03

  本发明提供了取代的环化合物及其使用方法和用途。所述化合物为式(I)所示的化合物或式(I)所示化合物的立体异构体、几何异构体、互变异构体、氮氧化物、溶剂化物、代谢产物、药学上可接受的盐或它的前药。本发明还提供了包含所述化合物的药物组合物，所述化合物和所述药物组合物可以调节生物样本内的蛋白激酶活，用于防护、处理、治疗或减轻患者增殖性疾病。
• [EN] SUBSTITUTED CYCLIC COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS CYCLIQUES SUBSTITUÉS ET LEURS PROCÉDÉS D'UTILISATION
  申请人：CALITOR SCIENCES LLC

  公开号：WO2014089324A1

  公开（公告）日：2014-06-12

  The present invention provides novel substituted alkynyl compounds, pharmaceutical acceptable salts and formulations thereof useful in modulating the protein tyrosine kinase activity, and in modulating cellular activities such as proliferation, differentiation, apoptosis, migration and invasion. The invention also provides pharmaceutically acceptable compositions comprising such compounds and methods of using the compositions in the treatment of hyperproliferative disorders in mammals, especially humans.

  本发明提供了新颖的取代炔基化合物，药用可接受的盐及其制剂，用于调节蛋白酪氨酸激酶活性，并调节细胞活动，如增殖、分化、凋亡、迁移和侵袭。该发明还提供了包括这些化合物的药用可接受的组合物，以及在治疗哺乳动物，特别是人类的增生性疾病中使用这些组合物的方法。