3-(4-叔丁氧基羰酰)哌嗪甲基苯甲酸 | 500013-38-7

• 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: 3-(4-叔丁氧基羰酰)哌嗪甲基苯甲酸
• 中文别名: 3-[[4-(叔丁氧基羰基)哌嗪-1-基]甲基]苯甲酸
• 英文名称: tert-butyl 4-(3-carboxybenzyl)piperazine-1-carboxylate
• 英文别名: 3-[[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]methyl]benzoate
• CAS: 500013-38-7
• 化学式: C₁₇H₂₄N₂O₄
• 分子量: 320.389
• InChiKey: CXJBKOKDFABTQO-UHFFFAOYSA-N

物化性质

• 熔点：
  173 °C
• 沸点：
  457.9±45.0 °C(Predicted)
• 密度：
  1.201±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  70.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090

SDS

Name:	3-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid Material Safety Data Sheet
Synonym:	None Known
CAS:	500013-38-7

Section 1 - Chemical Product MSDS Name:3-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
500013-38-7	3-{[4-(tert-Butoxycarbonyl)piperazin-1	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:
Harmful if inhaled. Causes respiratory tract irritation.
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:
Never give anything by mouth to an unconscious person. 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# 500013-38-7: 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: Solid
Color: Pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 173 - 175 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: C17H24N2O4
Molecular Weight: 320.39

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Amines, reducing agents, strong bases, strong oxidizing agents.
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# 500013-38-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid - 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.
WGK (Water Danger/Protection)
CAS# 500013-38-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 500013-38-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 500013-38-7 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：

  3-(4-叔丁氧基羰酰)哌嗪甲基苯甲酸 在 N-甲基吗啉 、 氯甲酸异丁酯 、 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 2.75h， 以23%的产率得到4-[3-(羟基甲基)苄基]四氢-1(2H)-吡嗪羧酸叔丁酯
  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
• 作为产物：
  描述：

  4-(3-(methoxycarbonyl)benzyl)-1-Boc-piperazine 在 lithium hydroxide 、 potassium hydrogensulfate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 24.0h， 以74%的产率得到3-(4-叔丁氧基羰酰)哌嗪甲基苯甲酸
  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

• 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。
• PRMT5 INHIBITORS AND USES THEREOF
  申请人：Epizyme, Inc.

  公开号：US20140329794A1

  公开（公告）日：2014-11-06

  Described herein are compounds of Formula (I), pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof. Compounds of the present invention are useful for inhibiting PRMT5 activity. Methods of using the compounds for treating PRMT5-mediated disorders are also described.

  本文描述了公式（I）的化合物，其药学上可接受的盐以及其制药组合物。本发明的化合物可用于抑制PRMT5活性。还描述了使用这些化合物治疗PRMT5介导的疾病的方法。
• PRMT5 inhibitors and uses thereof
  申请人：Epizyme, Inc.

  公开号：US08993555B2

  公开（公告）日：2015-03-31

  Described herein are compounds of Formula (I), pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof. Compounds of the present invention are useful for inhibiting PRMT5 activity. Methods of using the compounds for treating PRMT5-mediated disorders are also described.

  本文描述了公式（I）的化合物，其药学上可接受的盐，以及其制药组合物。本发明的化合物可用于抑制PRMT5活性。还描述了使用这些化合物治疗PRMT5介导的疾病的方法。
• TETRAHYDRO- AND DIHYDRO-ISOQUINOLINE PRMT5 INHIBITORS AND USES THEREOF
  申请人：EPIZYME, INC.

  公开号：US20150344434A1

  公开（公告）日：2015-12-03

  Described herein are compounds of Formula (A), pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof. Compounds of the present invention are useful for inhibiting PRMT5 activity. Methods of using the compounds for treating PRMT5 mediated disorders are also described.

  本文描述了公式（A）的化合物，其药学上可接受的盐以及它们的药物组合物。本发明的化合物对于抑制PRMT5活性是有用的。还描述了使用这些化合物治疗PRMT5介导的疾病的方法。