4-(5-氨基吡啶-2-基)哌嗪-1-羧酸叔丁酯 | 119285-07-3

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 4-(5-氨基吡啶-2-基)哌嗪-1-羧酸叔丁酯
• 英文名称: 4-(5-aminopyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester
• 英文别名: tert-butyl 4-(5-aminopyridin-2-yl)piperazine-1-carboxylate
• CAS: 119285-07-3
• 化学式: C₁₄H₂₂N₄O₂
• 分子量: 278.354
• InChiKey: RMHRRMBFHGEDSR-UHFFFAOYSA-N

物化性质

• 熔点：
  98-101°C
• 沸点：
  470.4±45.0 °C(Predicted)
• 密度：
  1.182±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  71.7
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S45
• 危险类别码：
  R25
• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(5-Aminopyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(5-Aminopyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester
CAS number: 119285-07-3

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Storage: Store in closed vessels, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C14H22N4O2
Molecular weight: 278.4

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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
UN Number: UN2811 Class: 6.1 Packing group: III
Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. (4-(5-Aminopyridin-2-yl)piperazine-1-carboxylic acid tert-
butyl ester)

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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：

  4-(5-氨基吡啶-2-基)哌嗪-1-羧酸叔丁酯 在 盐酸 、 4-二甲氨基吡啶 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-(6-(piperazin-1-yl)pyridin-3-yl)-2-(piperidin-1-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
  参考文献：
  名称：

  Identification of 2-aminooxazole amides as acyl-CoA: Diacylglycerol acyltransferase 1 (DGAT1) inhibitors through scaffold hopping strategy

  摘要：

  A scaffold hopping strategy was successfully applied in discovering 2-aminooxazole amides as potent DGAT1 inhibitors for the treatment of dyslipidemia. Further optimization in potency and PK properties resulted in a lead series with oral in vivo efficacy in a mouse postprandial triglyceridemia (PPTG) assay. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.09.048
• 作为产物：
  描述：

  2-溴-5-硝基吡啶 在 铁粉 、 potassium carbonate 、 氯化铵 作用下， 以 乙醇 、 水 为溶剂， 反应 0.75h， 生成 4-(5-氨基吡啶-2-基)哌嗪-1-羧酸叔丁酯
  参考文献：
  名称：

  HETEROCYCLIC COMPOUNDS AND USES THEREOF

  摘要：

  提供了作为Wee1抑制剂的杂环化合物。这些化合物可能被用作治疗药物，用于治疗疾病，并且可能在肿瘤学中发挥特定作用。

  公开号：

  US20190106436A1

文献信息

• [EN] CYCLIN-DEPENDENT KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASES CYCLINE-DÉPENDANTES
  申请人：SPV THERAPEUTICS INC

  公开号：WO2020140055A1

  公开（公告）日：2020-07-02

  Described herein are compounds and their pharmaceutically acceptable salts, pharmaceutical compositions thereof, methods of treatment, and medical uses. The compounds described herein are modulators of cyclin-dependent kinases, and are useful in the treatment or alleviation of protein kinase associated disorders, including cancer, infectious diseases, autoimmune diseases, or cardiovascular diseases.

  本文描述了化合物及其药用盐，以及它们的药物组合物，治疗方法和医疗用途。本文描述的化合物是细胞周期依赖性激酶的调节剂，并且在治疗或缓解蛋白激酶相关疾病方面具有用途，包括癌症，传染病，自身免疫疾病或心血管疾病。
• Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H)
  作者：Katsuhiko Sekimata、Tomohiro Sato、Naoki Sakai、Hisami Watanabe、Chiemi Mishima-Tsumagari、Tomonori Taguri、Takehisa Matsumoto、Yoshifumi Fujii、Noriko Handa、Teruki Honma、Akiko Tanaka、Mikako Shirouzu、Shigeyuki Yokoyama、Kohei Miyazono、Yoshinobu Hashizume、Hiroo Koyama

  DOI：10.1248/cpb.c18-00598

  日期：2019.3.1

  Mutant activin receptor-like kinase-2 (ALK2) was reported to be closely associated with the pathogenesis of fibrodysplasia ossificans progressiva (FOP) and diffuse intrinsic pontine glioma (DIPG), and therefore presents an attractive target for therapeutic intervention. Through in silico virtual screenings and structure–activity relationship studies assisted by X-ray crystallographic analyses, a novel series of bis-heteroaryl pyrazole was identified as potent inhibitors of ALK2 (R206H). Derived from in silico hit compound RK-59638 (6a), compound 18p was identified as a potent inhibitor of ALK2 (R206H) with good aqueous solubility, liver microsomal stability, and oral bioavailability.

  突变的激活素受体样激酶-2（ALK2）被报道与进行性骨化性纤维发育不良（FOP）和弥漫性内在性脑桥胶质瘤（DIPG）的发病机制密切相关，因此成为一个有吸引力的治疗干预靶点。通过计算机虚拟筛选和结构-活性关系研究，借助X射线晶体学分析，发现了一系列新型双杂环吡唑类化合物，这些化合物是ALK2（R206H）的强效抑制剂。从计算机筛选的先导化合物RK-59638（6a）衍生而来，化合物18p被鉴定为具有良好水溶性、肝微粒体稳定性和口服生物利用度的ALK2（R206H）强效抑制剂。
• [EN] KYNURENINE-3-MONOOXYGENASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE KYNURÉNINE-3-MONOOXYGÉNASE, COMPOSITIONS PHARMACEUTIQUES ET PROCÉDÉS D'UTILISATION DE CES COMPOSITIONS
  申请人：COURTNEY STEPHEN MARTIN

  公开号：WO2013033068A1

  公开（公告）日：2013-03-07

  Certain chemical entities are provided herein. Also provided are pharmaceutical compositions comprising at least one chemical entity and one or more pharmaceutically acceptable vehicle. Methods of treating patients suffering from certain diseases and disorders responsive to the inhibition of KMO activity are described, which comprise administering to such patients an amount of at least one chemical entity effective to reduce signs or symptoms of the disease or disorder are disclosed. These diseases include neurodegenerative disorders such as Huntington's disease. Also described are methods of treatment include administering at least one chemical entity as a single active agent or administering at least one chemical entity in combination with one or more other therapeutic agents. Also provided are methods for screening compounds capable of inhibiting KMO activity.

  本文提供了某些化学实体。还提供了包括至少一种化学实体和一种或多种药用可接受载体的药物组合物。描述了治疗对KMO活性抑制敏感的某些疾病和疾病的方法，包括向这些患者施用至少一种化学实体的有效量以减少疾病或疾病的体征或症状。这些疾病包括亨廷顿病等神经退行性疾病。还描述了治疗方法，包括将至少一种化学实体作为单一活性剂或将至少一种化学实体与一种或多种其他治疗剂结合使用。还提供了筛选能够抑制KMO活性的化合物的方法。
• INHIBITORS OF DIACYLGLYCEROL ACYLTRANSFERASE
  申请人：Ting Pauline C.

  公开号：US20110224137A1

  公开（公告）日：2011-09-15

  The present invention relates to novel heterocyclic compounds as diacylglycerol acyltransferase (“DGAT”) inhibitors, pharmaceutical compositions comprising the heterocyclic compounds and the use of the compounds for treating or preventing a cardiovascular disease, a metabolic disorder, obesity or an obesity-related disorder, diabetes, dyslipidemia, a diabetic complication, impaired glucose tolerance or impaired fasting glucose. An illustrative compound of the invention is shown below: formula (I).

  本发明涉及作为二酰基甘油酰基转移酶（“DGAT”）抑制剂的新型杂环化合物，包括所述杂环化合物的药物组合物以及利用这些化合物治疗或预防心血管疾病、代谢紊乱、肥胖或与肥胖相关的疾病、糖尿病、血脂异常、糖尿病并发症、糖耐量受损或空腹血糖受损的用途。本发明的一种示例化合物如下所示：式（I）。
• BMP-SIGNAL-INHIBITING COMPOUND
  申请人：RIKEN

  公开号：US20190337926A1

  公开（公告）日：2019-11-07

  The present invention relates to novel and excellent small-molecule-corn pounds that specifically antagonize BMP signal pathways, and these compounds can be used to modulate cell growth, differentiation, proliferation, and apoptosis, and thus can be used to treat diseases or pathological symptoms related to BMP signal pathway including inflammation, cardiovascular diseases, hematopoietic diseases, cancer, osteodystrophia, or the like, particularly, fibrodysplasia ossificans progressiva, and the present invention relates to provision of a pharmaceutical and pharmacological agent used for specifically antagonizing the BMP signal pathways and acting on the BMP signal pathways in the prevention and treatment or experimental application since the compounds can be beneficial for regulating cell differentiation and/or cell proliferation.

  本发明涉及一种新颖且优秀的小分子化合物，可以特异性拮抗BMP信号通路，这些化合物可用于调节细胞生长、分化、增殖和凋亡，因此可用于治疗与BMP信号通路相关的疾病或病理症状，包括炎症、心血管疾病、造血系统疾病、癌症、骨发育不良等，特别是纤维性骨化进行性疾病。本发明涉及提供一种用于特异性拮抗BMP信号通路并作用于BMP信号通路的药物和药理剂，用于预防和治疗或实验应用，因为这些化合物有助于调节细胞分化和/或细胞增殖。