1-Boc-4-(3-硝基苄基)哌嗪 | 203047-33-0

• 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: 1-Boc-4-(3-硝基苄基)哌嗪
• 中文别名: 叔丁基4-(3-硝基苯)哌嗪-1-羧酸盐
• 英文名称: tert-butyl 4-(3-nitrobenzyl)piperazine-1-carboxylate
• 英文别名: 1-(3-nitrobenzyl)piperazine；tert-butyl 4-(3-nitrobenzyl)-1-piperazinecarboxylate；1-Boc-4-(3-Nitrobenzyl)piperazine；tert-butyl 4-[(3-nitrophenyl)methyl]piperazine-1-carboxylate
• CAS: 203047-33-0
• 化学式: C₁₆H₂₃N₃O₄
• mdl: MFCD06797469
• 分子量: 321.376
• InChiKey: HWTWAJBOXCYPAM-UHFFFAOYSA-N

物化性质

• 熔点：
  84 °C
• 沸点：
  434.5±40.0 °C(Predicted)
• 密度：
  1.208±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.562
• 拓扑面积：
  78.6
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  C
• 海关编码：
  2933599090

SDS

Name:	tert-Butyl 4-(3-nitrobenzyl)tetrahydro-1(2H)-pyrazinecarboxylate Material Safety Data Sheet
Synonym:
CAS:	203047-33-0

Section 1 - Chemical Product MSDS Name:tert-Butyl 4-(3-nitrobenzyl)tetrahydro-1(2H)-pyrazinecarboxylate Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
203047-33-0	tert-Butyl 4-(3-nitrobenzyl)tetrahydro	97+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 203047-33-0: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C16H23N3O4
Molecular Weight: 321.38

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, amines.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 203047-33-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
tert-Butyl 4-(3-nitrobenzyl)tetrahydro-1(2H)-pyrazinecarboxylate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.*
Hazard Class: 8
UN Number: 3259
Packing Group: III
IMO
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing Group: III
RID/ADR
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 203047-33-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 203047-33-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 203047-33-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-Boc-4-(3-硝基苄基)哌嗪 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 1-(3-硝基苄基)哌嗪
  参考文献：
  名称：

  掺入哌嗪生物甾醇酯的磺胺类药物，作为有效的人碳酸酐酶I，II，IV和IX抑制剂。

  摘要：

  从（R）4-（3,4-二苄基哌嗪-1-羰基）苯磺酰胺9a的分子简化开始，这种化合物具有对人碳酸酐酶（hCA）IV的选择性，是一系列带有4的哌嗪和4-氨基哌啶-氨磺酰基苯甲酰胺部分作为Zn结合基团已设计并在人同工型hCA I，II，IV和IX上进行了测试，并使用了停止流动的CO 2水合酶测定。这项工作的目的是推导可用于设计同工型选择性化合物的结构-活性关系。这些结构修饰将类似物的选择性谱从hCA IV更改为hCA I和II，并提高了效能。几种新化合物对hCA II表现出亚纳摩尔活性。配体-hCAII配合物的X射线晶体学用于比较新哌嗪与先前合成的2-苄基-哌嗪类似物的结合模式，从而解释了抑制曲线。

  DOI：

  10.1016/j.bioorg.2019.103130
• 作为产物：
  描述：

  N-Boc-哌嗪 在 三乙胺 作用下， 以 正庚烷 、 二氯甲烷 、 乙酸乙酯 为溶剂， 以84%的产率得到1-Boc-4-(3-硝基苄基)哌嗪
  参考文献：
  名称：

  Novel lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines

  摘要：

  本发明的一个主题是新的含有来自硫辛酸的侧链的杂环或苯基衍生物，具有对产生一氧化氮NO的NO合酶酶的抑制活性和/或是允许再生抗氧化剂或捕获活性氧种(ROS)的实体的药剂，这些实体更一般地干预巯基的氧化还原状态。本发明的一个主题还包括它们的制备方法、含有它们的制药制剂以及它们用于治疗目的的用途，特别是它们作为NO合酶的抑制剂和/或作为更一般地干预巯基氧化还原状态的实体的用途。

  公开号：

  US20030105107A1

文献信息

• [EN] MACROCYLIC PYRIMIDINE DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRIMIDINE MACROCYCLIQUES
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2015150555A1

  公开（公告）日：2015-10-08

  The present invention relates to substituted macrocylic pyrimidine derivatives of Formula (I) wherein the variables have the meaning defined in the claims. The compounds according to the present invention have EF2K inhibitory activity and optionally also Vps34 inhibitory activity. The invention further relates to processes for preparing such novel compounds, pharmaceutical compositions comprising said compounds as an active ingredient as well as the use of said compounds as a medicament.

  本发明涉及式(I)的取代大环嘧啶衍生物，其中变量具有如权利要求中所定义的含义。根据本发明的化合物具有EF2K抑制活性，并且可选地也具有Vps34抑制活性。本发明还涉及制备这些新颖化合物的方法，包括将所述化合物作为活性成分的药物组合物以及将所述化合物用作药物的使用。
• [EN] AMINE COMPOUNDS<br/>[FR] DERIVES D'INDOLE SERVANT D'ANTAGONISTE DE SOMATOSTATINE
  申请人：TAKEDA CHEMICAL INDUSTRIES LTD

  公开号：WO2004046107A1

  公开（公告）日：2004-06-03

  The present invention provide a compound of the formula (I) wherein ring A represents an aromatic ring optionally having substituents; B, Y and Ya are the same or different and each represents a bond, etc.; R1 and R2 are the same or different and each represents a hydrogen atom, etc.; R3 represents a hydrogen atom, etc.; R4 and R5 are the same or different and each represents a hydrogen, etc.; R6 represents an indolyl group optionally having substituents; and Z and Za are the same or different and each represents a hydrogen atom, etc.; or a salt thereof or a prodrug thereof, having a somatostatin receptor binding inhibition activity and is useful for preventing and/or treating diseases associated with somatostatin.

  本发明提供了一种公式(I)的化合物，其中环A代表一个具有可选取代基的芳香环；B、Y和Ya相同或不同，分别代表一个键等；R1和R2相同或不同，每个代表一个氢原子等；R3代表一个氢原子等；R4和R5相同或不同，每个代表一个氢等；R6代表一个可选有取代基的吲哚基团；Z和Za相同或不同，每个代表一个氢原子等；或其盐或前药，具有生长抑素受体结合抑制活性，并且用于预防或治疗与生长抑素相关的疾病。
• [EN] 1,3,4-OXADIAZOLE SULFONAMIDE DERIVATIVE COMPOUNDS AS HISTONE DEACETYLASE 6 INHIBITOR, AND THE PHARMACEUTICAL COMPOSITION COMPRISING THE SAME<br/>[FR] COMPOSÉS DÉRIVÉS DE 1,3,4-OXADIAZOLE SULFONAMIDE SERVANT D'INHIBITEUR DE L'HISTONE DÉSACÉTYLASE 6, ET COMPOSITION PHARMACEUTIQUE COMPRENANT CEUX-CI
  申请人：CHONG KUN DANG PHARMACEUTICAL CORP

  公开号：WO2017018803A1

  公开（公告）日：2017-02-02

  The present invention relates to novel compounds represented by the formula I having histone deacetylase 6 (HDAC6) inhibitory activity, stereoisomers thereof or pharmaceutically acceptable salts thereof, the use thereof for the preparation of therapeutic medicaments, pharmaceutical compositions containing the same, a method for treating diseases using the composition, and methods for preparing the novel compounds. (I) The novel compounds, stereoisomers thereof or pharmaceutically acceptable salts thereof according to the present invention have histone deacetylase (HDAC) inhibitory activity and are effective for the prevention or treatment of HDAC6-mediated diseases.

  本发明涉及具有组蛋白去乙酰化酶6（HDAC6）抑制活性的新化合物，其立体异构体或药学上可接受的盐，其用于制备治疗药物，含有相同化合物的药物组合物，使用该组合物治疗疾病的方法，以及制备新化合物的方法。根据本发明，这些新化合物、其立体异构体或药学上可接受的盐具有组蛋白去乙酰化酶（HDAC）抑制活性，并且对于预防或治疗HDAC6介导的疾病有效。
• Discovery of Orally Available Retinoic Acid Receptor-Related Orphan Receptor γ-t/Dihydroorotate Dehydrogenase Dual Inhibitors for the Treatment of Refractory Inflammatory Bowel Disease
  作者：Ji-An Chen、Hui Ma、Zehui Liu、Jinlong Tian、Sisi Lu、Wenqing Fang、Shuyin Ze、Weiqiang Lu、Qiong Xie、Jin Huang、Yonghui Wang

  DOI：10.1021/acs.jmedchem.1c01746

  日期：2022.1.13

  Inflammatory bowel disease (IBD) is a multifactorial autoimmune disease, representing a major clinical challenge. Herein, a strategy of dual-targeting approach employing retinoic acid receptor-related orphan receptor γ-t (RORγt) and dihydroorotate dehydrogenase (DHODH) was proposed for the treatment of IBD. Dual RORγt/DHODH inhibitors are expected not only to reduce RORγt-driven Th17 cell differentiation

  炎症性肠病 (IBD) 是一种多因素自身免疫性疾病，是一项重大的临床挑战。在此，提出了一种采用视黄酸受体相关孤儿受体γ-t（RORγt）和二氢乳清酸脱氢酶（DHODH）的双靶向方法治疗IBD的策略。预计双重 RORγt/DHODH 抑制剂不仅可以减少 RORγt 驱动的 Th17 细胞分化，还可以减轻 T 细胞的扩增和活化，从而增强抗炎作用。从 2-氨基苯并噻唑 hit 1开始，一系列 2-氨基四氢苯并噻唑被发现是有效的双重 RORγt/DHODH 抑制剂。化合物14d以 IC 50脱颖而出RORγt 的值为 0.110 μM，DHODH 的值为 0.297 μM。在可接受的小鼠药代动力学特征下，14d表现出显着的体内抗炎活性，并且剂量依赖性地减轻了葡聚糖硫酸钠 (DSS) 诱导的小鼠急性结肠炎的严重程度。总之，本研究为开发治疗 IBD 的治疗剂提供了一个新的框架。
• New heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments
  申请人：Harnett Jeremiah

  公开号：US20050227991A1

  公开（公告）日：2005-10-13

  A subject of the invention is new heterocyclic or benzenic derivatives comprising a lateral chain derived from lipoic acid, which have an inhibitory activity on NO-synthase enzymes producing nitrogen monoxide NO and/or are agents allowing the regeneration of antioxidants or entities trapping the reactive oxygen species (ROS) and which intervene in a more general manner in the redox status of thiol groups. A subject of the invention is also their preparation methods, the pharmaceutical preparations containing them and their use for therapeutic purposes, in particular their use as inhibitors of NO-synthases and/or as agents which intervene in a more general manner in the redox status of thiol groups.

  本发明的主题是新的杂环或苯环衍生物，包括一个来自硫辛酸的侧链，具有对生成一氧化氮(NO)的NO合酶酶有抑制作用和/或是允许抗氧化剂或捕获反应性氧化物种(ROS)的实体再生的作用，并且以更一般的方式干预硫基团的氧化还原状态。本发明的主题还包括它们的制备方法、包含它们的药物制剂以及它们作为治疗用途的使用，特别是作为NO合酶酶抑制剂和/或以更一般的方式干预硫基团的氧化还原状态的药剂的使用。