4-(3-(methoxycarbonyl)benzyl)-1-Boc-piperazine | 203047-36-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(3-(methoxycarbonyl)benzyl)-1-Boc-piperazine
• 英文别名: tert-butyl 4-(3-(methyloxycarbonyl)benzyl)piperazine-1-carboxylate；tert-butyl 4-(3-(methoxycarbonyl)benzyl)piperazine-1-carboxylate；Tert-butyl 4-[3-(methoxycarbonyl)benzyl]piperazine-1-carboxylate；tert-butyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
• CAS: 203047-36-3
• 化学式: C₁₈H₂₆N₂O₄
• 分子量: 334.415
• InChiKey: KQKSAJRTFZKQCO-UHFFFAOYSA-N

物化性质

• 沸点：
  433.0±45.0 °C(Predicted)
• 密度：
  1.145±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  59.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090

SDS

Name:	tert-Butyl 4-[3-(methoxycarbonyl)benzyl]piperazine-1-carboxylate Material Safety Data Sheet
Synonym:
CAS:	203047-36-3

Section 1 - Chemical Product MSDS Name:tert-Butyl 4-[3-(methoxycarbonyl)benzyl]piperazine-1-carboxylate Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
203047-36-3	tert-Butyl 4-[3-(methoxycarbonyl)benzy	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# 203047-36-3: 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: C18H26N2O4
Molecular Weight: 334.42

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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# 203047-36-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
tert-Butyl 4-[3-(methoxycarbonyl)benzyl]piperazine-1-carboxylate - 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# 203047-36-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 203047-36-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 203047-36-3 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-(3-(methoxycarbonyl)benzyl)-1-Boc-piperazine 在 lithium hydroxide 、 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 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 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 61.0h， 生成 1-(4-(1-(3-((1-(hydroxymethyl)cyclopentyl)carbamoyl)benzyl)piperazine-4-carbonyl)phenyl)-3-phenylurea 2,2,2-trifluoroacetate
  参考文献：
  名称：

  [EN] N-BENZYL, N' -ARYLCARBONYLPIPERAZINE DERIVATIVES AS LXR MODULATORS
  [FR] DÉRIVÉS DE N-BENZYL, N'-ARYLCARBONYLPIPÉRAZINE

  摘要：

  本发明涉及具有通式（I）的N-苄基，N'-芳基羰基哌嗪衍生物，以及包含它们的药物组合物，以及利用这些N-苄基，N'-芳基羰基哌嗪衍生物制造用于治疗或预防与胆固醇和胆汁酸运输和代谢相关的动脉粥样硬化和相关疾病的药物。

  公开号：

  WO2009024550A1
• 作为产物：
  描述：

  2-溴甲基苯甲酸甲酯 、 N-Boc-哌嗪 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以86%的产率得到4-(3-(methoxycarbonyl)benzyl)-1-Boc-piperazine
  参考文献：
  名称：

  benzamide derivatives as oxytocin agonists and vasopressin antagonists

  摘要：

  根据一般公式1，新化合物中G1为NR5R6或特定的OT受体激动剂和/或Via受体拮抗剂的融合多环基团。包含这类化合物的药物组合物在治疗原发性痛经等方面是有用的。

  公开号：

  EP1449844A1

文献信息

• N-BENZYL,N'-ARYLCARBONYLPIPERAZINE DERIVATIVES
  申请人：Ho Koc-Kan

  公开号：US20090264416A1

  公开（公告）日：2009-10-22

  The present invention relates to N-benzyl,N′-arylcarbonylpiperazine derivatives having the general formula I to pharmaceutical compositions comprising the same, and to the use of a these N-benzyl,N′-arylcarbonylpiperazine derivatives for the manufacture of a medicament for treating or preventing atherosclerosis and related disorders associated with cholesterol and bile acids transport and metabolism.

  本发明涉及具有通式I的N-苄基，N'-芳基甲酰哌嗪衍生物，以及包含它们的药物组合物，以及利用这些N-苄基，N'-芳基甲酰哌嗪衍生物制备用于治疗或预防与胆固醇和胆汁酸运输和代谢相关的动脉粥样硬化和相关疾病的药物。
• Benzamide derivatives as oxytocin agonists and vasopressin antagonists
  申请人：Hudson Peter

  公开号：US20060166971A1

  公开（公告）日：2006-07-27

  Novel compounds according to general formula 1, wherein G 1 is NR 5 R 6 or a fused polycyclic group that are specific OT receptor agonists and/or V 1a receptor antagonists. Pharmaceutical compositions comprising such compounds are useful in the treatment of, inter alia, primary dysmenorrhoea.

  根据通式1，其中G1是NR5R6或融合多环基团，这些化合物是特定的OT受体激动剂和/或V1受体拮抗剂。包含这些化合物的药物组合物在治疗原发性痛经等方面是有用的。
• Diazacycloalkanes as oxytocin agonists
  申请人：Hudson Jeremy Peter

  公开号：US20050032777A1

  公开（公告）日：2005-02-10

  Compounds according to general formula (1), wherein G 1 is NR 5 R 6 or a fused polycyclic group are novel. They are selective and potent oxytocin agonists. Pharmaceutical compositions of such compounds are useful in the treatment of, inter alia, erectile dysfunction.

  通式（1）所示的化合物，其中G1是NR5R6或融合的多环基团，是新颖的。它们是选择性和有效的催产素激动剂。这些化合物的药物组成物在治疗勃起功能障碍等方面是有用的。
• N-benzyl,N'-arylcarbonylpiperazine derivatives
  申请人：MSD OSS B.V.

  公开号：US08314091B2

  公开（公告）日：2012-11-20

  The present invention relates to N-benzyl,N′-arylcarbonylpiperazine derivatives having the general formula I to pharmaceutical compositions comprising the same, and to the use of a these N-benzyl,N′-arylcarbonylpiperazine derivatives for the manufacture of a medicament for treating or preventing atherosclerosis and related disorders associated with cholesterol and bile acids transport and metabolism.

  本发明涉及具有一般式I的N-苄基，N'-芳基羰基哌嗪衍生物，以及包含它们的制药组合物，以及使用这些N-苄基，N'-芳基羰基哌嗪衍生物制造治疗或预防动脉粥样硬化和与胆固醇和胆汁酸转运和代谢有关的相关疾病的药物。
• DIAZACYCLOALKANES AS OXYTOCIN AGONISTS
  申请人：Ferring B.V.

  公开号：EP1421087A1

  公开（公告）日：2004-05-26