4-(2-氨基苯氧基)四氢-1(2H)-吡啶甲酸叔丁酯 | 690632-14-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 4-(2-氨基苯氧基)四氢-1(2H)-吡啶甲酸叔丁酯
• 中文别名: 1-Boc-4-(2-氨基苯氧基)哌啶；N-BOC-4-(2-氨基苯氧基)哌啶
• 英文名称: tert-butyl 4-(2-aminophenoxy)piperidine-1-carboxylate
• CAS: 690632-14-5
• 化学式: C₁₆H₂₄N₂O₃
• 分子量: 292.378
• InChiKey: ISHIDQUFPVMERM-UHFFFAOYSA-N

物化性质

• 熔点：
  71 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  64.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H312,H332

SDS

Name:	tert-Butyl 4-(2-aminophenoxy)tetrahydro-1(2H)-pyridinecarboxylate Material Safety Data Sheet
Synonym:	None Known
CAS:	690632-14-5

Section 1 - Chemical Product MSDS Name:tert-Butyl 4-(2-aminophenoxy)tetrahydro-1(2H)-pyridinecarboxylate Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
690632-14-5	tert-Butyl 4-(2-aminophenoxy)tetrahydr	97+	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation. Harmful if inhaled.
Chronic:
No information found.

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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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 690632-14-5: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Powder
Color: pink
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 73-76 deg C
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: C16H24N2O3
Molecular Weight: 292.38

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents, acids, acid chlorides.
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# 690632-14-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
tert-Butyl 4-(2-aminophenoxy)tetrahydro-1(2H)-pyridinecarboxylate - 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: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
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# 690632-14-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 690632-14-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 690632-14-5 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：

  4-(2-氨基苯氧基)四氢-1(2H)-吡啶甲酸叔丁酯 在 吡啶 、 碳酸氢钠 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 7.0h， 生成 N-(2-(1-(6-methylbenzo[d]oxazol-2-yl)piperidin-4-yloxy)phenyl)-pyridine-2-sulfonamide
  参考文献：
  名称：

  [EN] DERIVATIVES OF HETEROARYLSULFONAMIDES, THEIR PREPARATION AND THEIR APPLICATION IN HUMAN THERAPY
  [FR] DÉRIVÉS D'HÉTÉROARYLSULFONAMIDES, LEUR PRÉPARATION ET LEUR APPLICATION EN THÉRAPIE HUMAINE

  摘要：

  本发明涉及杂环磺酰胺衍生物，特别是作为Kv钾通道的阻滞剂，更具体地是Kv1.5、Kv4.3或Kv11.1通道的阻滞剂，它们在临床治疗中的应用以及它们的制备方法。这些化合物对应于以下一般式（I）：其中R1代表苯环X的一个或多个取代基，如：氢、卤素、三氟甲基、三氟甲氧基、直链或支链C1-C4烷基，或直链或支链C1-C4烷氧基，A代表氧或硫，当n=1或2时，B代表氮，D代表−C(=O)-；当n=0时，B代表CH，D代表−CH2O−；当n=1时，B代表CH，D代表−O−，R2代表氢、甲基、氟或氯原子或甲氧基，HetAr代表可能被直链或支链C1-C4烷基、直链或支链C1-C4烷氧基、卤素或三氟甲基等取代的吡啶基或喹啉基，以及它们的药用可接受盐。

  公开号：

  WO2012069503A1
• 作为产物：
  描述：

  4-(2-硝基苯氧基)四氢-1(2H)-吡啶羧酸叔丁酯 在 palladium on activated charcoal 、 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、500.01 kPa 条件下， 反应 2.0h， 以100%的产率得到4-(2-氨基苯氧基)四氢-1(2H)-吡啶甲酸叔丁酯
  参考文献：
  名称：

  DERIVATIVES OF HETEROARYLSULFONAMIDES, THEIR PREPARATION AND THEIR APPLICATION IN HUMAN THERAPY

  摘要：

  本发明涉及杂环磺胺类衍生物，特别是作为Kv钾通道的阻滞剂，更具体地是Kv1.5、Kv4.3或Kv11.1通道的阻滞剂，它们在临床治疗中的应用以及它们的制备方法。这些化合物对应于以下一般式（I）：其中R1代表苯环X的一个或多个取代基，如：氢、卤素、三氟甲基、三氟甲氧基、直链或支链的C1-C4烷基，或直链或支链的C1-C4烷氧基，A代表氧或硫，当n=1或2时，B代表氮，D代表—C(═O)—，或当n=0时，B代表CH，D代表—CH2O—或当n=1时，D代表—O—，R2代表氢、甲基、氟或氯原子或甲氧基，HetAr代表可能被直链或支链的C1-C4烷基、直链或支链的C1-C4烷氧基、卤素或三氟甲基等取代的吡啶基或喹啉基，以及它们的药学上可接受的盐。

  公开号：

  US20130172326A1

文献信息

• ATP-competitive inhibitors of human DNA topoisomerase IIα with improved antiproliferative activity based on N-phenylpyrrolamide scaffold
  作者：Žiga Skok、Martina Durcik、Živa Zajec、Darja Gramec Skledar、Krištof Bozovičar、Anja Pišlar、Tihomir Tomašič、Anamarija Zega、Lucija Peterlin Mašič、Danijel Kikelj、Nace Zidar、Janez Ilaš

  DOI：10.1016/j.ejmech.2023.115116

  日期：2023.3