4-(4-叔丁氧基羰酰)哌嗪甲基苯甲酸 | 479353-63-4

• 物质功能分类: 医药中间体 - 杂环化合物 - 哌嗪类化合物
• 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-(4-叔丁氧基羰酰)哌嗪甲基苯甲酸
• 中文别名: 4-(4-羰基苄基)哌嗪-1-羧酸叔丁酯
• 英文名称: 4-((4-(tert-butoxycarbonyl)piperazin-1-yl)methyl)benzoic acid
• 英文别名: 4-[[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]methyl]benzoate
• CAS: 479353-63-4
• 化学式: C₁₇H₂₄N₂O₄
• 分子量: 320.389
• InChiKey: JGOFKAHLQQITIG-UHFFFAOYSA-N

物化性质

• 熔点：
  196 °C
• 沸点：
  452.6±45.0 °C(Predicted)
• 密度：
  1.201±0.06 g/cm3 (20 ºC 760 Torr)

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

• 危险品标志：
  Xi
• 海关编码：
  2933599090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Name:	4-{[4-(tert-Butoxycarbonyl)piperazino]methyl}benzoic acid Material Safety Data Sheet
Synonym:	None Known
CAS:	479353-63-4

Section 1 - Chemical Product MSDS Name:4-{[4-(tert-Butoxycarbonyl)piperazino]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#
479353-63-4	4-{[4-(tert-Butoxycarbonyl)piperazino]	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# 479353-63-4: 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: Pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 212 - 213 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:
Strong oxidizing agents, amines, reducing agents, strong bases.
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# 479353-63-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-{[4-(tert-Butoxycarbonyl)piperazino]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# 479353-63-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 479353-63-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 479353-63-4 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-(4-叔丁氧基羰酰)哌嗪甲基苯甲酸 在 kryptofix 222 、 potassium carbonate 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.21h， 生成
  参考文献：
  名称：

  18F-氟诺马替尼作为放射性伊马替尼敏感性胃肠道间质瘤示踪剂的合成，体外和体内评价。

  摘要：

  引言胃肠道间质瘤（GIST）具有广泛的突变，但是大多数情况下可以用伊马替尼治疗，直到最终获得对该酪氨酸激酶抑制剂的耐药性为止。通过正电子发射断层扫描（PET）尽早且无创地确定肿瘤及其对伊马替尼的转移敏感性，对于治疗计划和监测将是有益的。方法我们开发了一种针对前体分子的合成策略，进行了18F合成，随后在体外评估了其放射性亲和性，亲脂性，稳定性和生物学活性（KIT结合特性）以及在GIST荷瘤中的体内特性。老鼠。结果[18F] fluoronorimatinib可以在90分钟内以22.2±3.3％的总放射化学产率获得。放射性配体显示出高的GIST细胞摄取，并且能够在体外区分对伊马替尼敏感和耐药的肿瘤细胞系（GIST-T1，GIST882，GIST430）。对配体针对9种不同的GIST相关KIT突变的进一步生物学评估显示，与结构先导Norimatinib相比，结合亲和力相当（wt-KIT为65nM

  DOI：

  10.1016/j.nucmedbio.2017.11.004
• 作为产物：
  描述：

  对甲酰基苯甲酸甲酯 在 lithium hydroxide monohydrate 、 水 、 sodium cyanoborohydride 、 三氟乙酸 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 1.0h， 生成 4-(4-叔丁氧基羰酰)哌嗪甲基苯甲酸
  参考文献：
  名称：

  [EN] COMPOSITIONS AND METHODS FOR INHIBITING KINASES
  [FR] COMPOSITIONS ET MÉTHODES POUR INHIBER LES KINASES

  摘要：

  本发明提供了使用阿贝尔森家族酪氨酸激酶抑制剂预防或治疗帕金森病的方法。

  公开号：

  WO2018081251A1

文献信息

• Modulators of indoleamine 2,3-dioxygenase and methods of using the same
  申请人：Combs P. Andrew

  公开号：US20060258719A1

  公开（公告）日：2006-11-16

  The present invention is directed to modulators of indoleamine 2,3-dioxygenase (IDO), as well as compositions and pharmaceutical methods thereof.

  本发明涉及色氨酸2,3-二氧化酶（IDO）的调节剂，以及其组合物和药用方法。
• [EN] COMPOSITIONS AND METHODS FOR INHIBITING KINASES<br/>[FR] COMPOSITIONS ET MÉTHODES POUR INHIBER LES KINASES
  申请人：INHIBIKASE THERAPEUTICS INC

  公开号：WO2018081251A1

  公开（公告）日：2018-05-03

  The present invention provides methods for the prevention or treatment of Parkinson's Disease using Abelson-family tyrosine kinase inhibitors.

  本发明提供了使用阿贝尔森家族酪氨酸激酶抑制剂预防或治疗帕金森病的方法。
• [EN] BIFUNCTIONAL DEGRADERS OF HEMATOPOIETIC PROGENITOR KINASE AND THERAPEUTIC USES THEREOF<br/>[FR] AGENTS DE DÉGRADATION BIFONCTIONNELS DE LA KINASE PROGÉNITRICE HÉMATOPOÏÉTIQUE ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：NURIX THERAPEUTICS INC

  公开号：WO2021226262A1

  公开（公告）日：2021-11-11

  The present disclosure provides bifunctional compounds as HPK1 degraders via ubiquitin proteosome pathway, and method for treating diseases modulated by HPK1.

  本公开提供了通过泛素蛋白酶体途径作为HPK1降解剂的双功能化合物，以及治疗受HPK1调节的疾病的方法。
• Development of Gleevec Analogues for Reducing Production of β-Amyloid Peptides through Shifting β-Cleavage of Amyloid Precursor Proteins
  作者：Weilin Sun、William J. Netzer、Anjana Sinha、Katherina Gindinova、Emily Chang、Subhash C. Sinha

  DOI：10.1021/acs.jmedchem.8b02007

  日期：2019.3.28

  Imatinib mesylate, 1a, inhibits production of β-amyloid (Aβ) peptides both in cells and in animal models. It reduces both the β-secretase and γ-secretase cleavages of the amyloid precursor protein (APP) and mediates a synergistic effect, when combined with a β-secretase inhibitor, BACE IV. Toward developing more potent brain-permeable leads, we have synthesized and evaluated over 75 1a-analogues. Several

  甲磺酸伊马替尼1a在细胞和动物模型中均抑制β-淀粉样蛋白（Aβ）肽的产生。当与β-分泌酶抑制剂BACE IV组合使用时，它可以减少淀粉样蛋白前体蛋白（APP）的β-分泌酶和γ-分泌酶裂解，并发挥协同作用。为了开发更有效的透脑线索，我们已经合成和评估了75多个1a类似物。包括2a-b和3a-c在内的几种化合物抑制了Aβ肽的产生，并改善了细胞的活性。这些化合物与1a类似地影响APP的β-分泌酶裂解。当对5个月大的雌性小鼠给药（100mg / kg，每天两次经口强饲法）5天时，化合物2a显着降低了Aβ42肽的产生。化合物2a与BACE IV的组合也可降低细胞中的Aβ水平，超过两种化合物的累加效果。这些结果为使用1a类似物开发治疗阿尔茨海默氏病的方法开辟了新途径。
• SIRTUIN ACTIVATORS AND ACTIVATION ASSAYS
  申请人：Dai Han

  公开号：US20130102009A1

  公开（公告）日：2013-04-25

  Provided are methods and compositions for detecting a compound that activates a sirtuin deacetylase activity on a fluorescent-free activation substrate in vitro. Further provided are sirtuin modulating compounds of the formulas (I)-(XXI), and related compounds (XXXI), (XXXII), (XXXIII), and (XXXIV), including the fluorescent free-substrate SIRT1 activator compounds of formulas (XL), (XI), (XII), and (XIII).

  提供了用于在体外检测激活sirtuin去乙酰化酶活性的化合物的方法和组合物。另外提供了式(I)-(XXI)的sirtuin调节化合物，以及相关化合物(XXXI)、(XXXII)、(XXXIII)和(XXXIV)，包括式(XL)、(XI)、(XII)和(XIII)的无荧光底物SIRT1激活剂化合物。