(4-甲氧基苯基)(4-哌啶)甲酮盐酸盐 | 25519-82-8

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: (4-甲氧基苯基)(4-哌啶)甲酮盐酸盐
• 中文别名: 4-(4-甲氧基苯甲酰)哌啶盐酸盐；4-(4-甲氧基苯甲酰基)哌啶盐酸盐；(4-甲氧基苯基)(4-哌啶基)甲酮盐酸盐
• 英文名称: (4-methoxyphenyl)(piperidin-4-yl)methanone hydrochloride
• 英文别名: 4-(4-methoxybenzoyl)piperidine hydrochloride；(4-Methoxyphenyl)-piperidin-1-ium-4-ylmethanone;chloride；(4-methoxyphenyl)-piperidin-1-ium-4-ylmethanone;chloride
• CAS: 25519-82-8
• 化学式: C₁₃H₁₇NO₂*ClH
• mdl: MFCD00114817
• 分子量: 255.744
• InChiKey: BBDTWYQCXXFKDH-UHFFFAOYSA-N

物化性质

• 熔点：
  260-264°C

计算性质

• 辛醇/水分配系数(LogP)：
  1.48
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  38.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933399090
• 安全说明：
  S24/25
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Name:	(4-Methoxyphenyl)(4-piperidyl)methanone hydrochloride 97% Material Safety Data Sheet
Synonym:	4-(4-Methoxybenzoyl)piperidine hydrochlorid
CAS:	25519-82-8

Section 1 - Chemical Product MSDS Name:(4-Methoxyphenyl)(4-piperidyl)methanone hydrochloride 97% Material Safety Data Sheet
Synonym:4-(4-Methoxybenzoyl)piperidine hydrochlorid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
25519-82-8	(4-Methoxyphenyl)(4-piperidyl)methanon	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: 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.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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 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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 25519-82-8: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 260 - 264 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: C13H18ClNO2
Molecular Weight: 256

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases, acid chlorides.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 25519-82-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(4-Methoxyphenyl)(4-piperidyl)methanone hydrochloride - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 25519-82-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 25519-82-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 25519-82-8 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-甲氧基苯基)(4-哌啶)甲酮盐酸盐 在 lithium hydroxide monohydrate 、 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 14.33h， 生成 N-(1-(4-cyanobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl)piperidine-1-carbonyl)nicotinamide
  参考文献：
  名称：

  复合物I抑制剂R419及其衍生物作为抗癌剂在HepG2细胞中的合成及生物学评价

  摘要：

  在这项研究中，首次发现复合物I抑制剂R419对HepG2细胞具有显着的抗癌活性（IC 50  = 5.2±0.9μM）。基于此发现，合成了一系列R419衍生物并对其进行了生物学评估。结果，发现9种衍生物具有明显的抗癌活性。其中，H20表现出最强的活性（IC 50  = 2.8±0.4μM）。机制研究表明，H20导致细胞ATP严重耗竭，剂量依赖性激活的AMPK，Bcl-2 / Bax比例降低并导致坏死性细胞死亡。最重要的是，H20对复合物I表现出明确的抑制活性。

  DOI：

  10.1016/j.bmcl.2018.07.006
• 作为产物：
  描述：

  1-乙酰基哌啶-4-酰基氯 在 盐酸 、 aluminum (III) chloride 作用下， 以 水 为溶剂， 生成 (4-甲氧基苯基)(4-哌啶)甲酮盐酸盐
  参考文献：
  名称：

  肺炎克雷伯菌VapBC毒素-抗毒素系统的结构和功能研究，包括激活VapC的抑制剂的开发

  摘要：

  肺炎克雷伯菌是最关键的机会病原体之一。TA系统是有希望的药物靶标，因为它们与细菌病原体的存活有关。然而，仍然缺乏关于肺炎克雷伯菌TA系统的结构性信息。因此，有必要探索该信息以开发抗菌剂。在这里，我们介绍了肺炎克雷伯菌的VapBC复合物的第一个晶体结构，其分辨率为2.00。我们通过Mg 2+开关确定了VapB抗毒素的毒素抑制机制，其中Mg 2+由VapB的R79取代。活性位点的这种抑制机制是一个新颖的发现，并且是细菌TA系统中第一个被发现的机制。此外，发现并研究了激活VapC毒素的抑制剂，包括肽和小分子。这些抑制剂可通过破坏VapBC复合物并激活VapC充当抗菌剂。我们对肺炎克雷伯菌VapBC系统的全面研究将有助于阐明VapBC系统中尚未解决的难题，并开发潜在的抗菌剂。

  DOI：

  10.1021/acs.jmedchem.0c01118

文献信息

• Synthesis and biological evaluation of Complex I inhibitor R419 and its derivatives as anticancer agents in HepG2 cells
  作者：Yaping Huang、Geng Sun、Pengfei Wang、Rui Shi、Yanchun Zhang、Xiaoan Wen、Hongbin Sun、Caiping Chen

  DOI：10.1016/j.bmcl.2018.07.006

  日期：2018.9

  In this study, Complex I inhibitor R419 was firstly revealed to have significant anticancer activity against HepG2 cells (IC50 = 5.2 ± 0.9 μM). Based on this finding, a series of R419 derivatives were synthesized and biologically evaluated. As results, 9 derivatives were found to have obvious anticancer activity. Among them, H20 exhibited the most potent activity (IC50 = 2.8 ± 0.4 μM). Mechanism study

  在这项研究中，首次发现复合物I抑制剂R419对HepG2细胞具有显着的抗癌活性（IC 50  = 5.2±0.9μM）。基于此发现，合成了一系列R419衍生物并对其进行了生物学评估。结果，发现9种衍生物具有明显的抗癌活性。其中，H20表现出最强的活性（IC 50  = 2.8±0.4μM）。机制研究表明，H20导致细胞ATP严重耗竭，剂量依赖性激活的AMPK，Bcl-2 / Bax比例降低并导致坏死性细胞死亡。最重要的是，H20对复合物I表现出明确的抑制活性。
• 5- or 6-substituted benzofuran-2-carboxamide compounds and methods for using them
  申请人：Rigel Pharmaceuticals, Inc.

  公开号：US09409884B2

  公开（公告）日：2016-08-09

  The disclosure relates particularly to certain carboxamide, sulfonamide and amine compounds and pharmaceutical compositions thereof, and to methods of treating and ameliorating disorders and conditions related to the adiponectin pathway, sphingolipid metabolism, oxidative stress, mitochondrial dysfunction, free radical damage and metabolic inefficiency, among others. In certain embodiments, the compounds have the structures (I-1), (2-I) and (3-I) in which the variables are as described herein.

  本公开涉及特定的羧酰胺、磺酰胺和胺化合物及其药物组合物，以及治疗和改善与脂联素途径、鞘脂代谢、氧化应激、线粒体功能障碍、自由基损伤和代谢低效等相关的疾病和状况的方法。在某些实施例中，这些化合物的结构如（I-1）、（2-I）和（3-I）所示 其中变量如本文所述。
• [EN] 1,4-DICARBONYL-PIPERIDYL DERIVATIVES<br/>[FR] DÉRIVÉS DE 1,4-DICARBONYLE-PIPÉRIDYLE
  申请人：MERCK PATENT GMBH

  公开号：WO2017076484A1

  公开（公告）日：2017-05-11

  Compounds of the formula I in which Z, W, Q, R and Y have the meanings indicated in Claim 1, are inhibitors of Tankyrase, and can be employed, inter alia, for the treatment of diseases such as cancer, cardiovascular diseases, central nervous system injury and different forms of inflammation.

  式I中Z、W、Q、R和Y具有权利要求1中指示的含义的化合物是坦克酶的抑制剂，可用于治疗癌症、心血管疾病、中枢神经系统损伤和不同形式的炎症等疾病。
• ALPHA-SYNUCLEIN LIGANDS
  申请人：Washington University

  公开号：US20170189566A1

  公开（公告）日：2017-07-06

  The present invention generally relates to various compounds that are useful as α-synuclein ligands. The invention further relates to methods of using these compounds and their radiolabeled analogs for the detection of synucleinopathies, including Parkinson's disease (PD).

  本发明通常涉及作为α-突触核蛋白配体有用的各种化合物。该发明进一步涉及使用这些化合物及其放射标记类似物用于检测突触核蛋白病，包括帕金森病（PD）的方法。
• [EN] 4 - PIPERIDINYL COMPOUNDS FOR USE AS TANKYRASE INHIBITORS<br/>[FR] COMPOSÉS DE 4-PIPÉRIDINYLE UTILES COMME INHIBITEURS DE LA TANKYRASE
  申请人：NOVARTIS AG

  公开号：WO2013008217A1

  公开（公告）日：2013-01-17

  The present invention provides for compounds of formula (I).The present invention also provides for pharmaceutical compositions and combinations comprising a compound of formula (I) as well as for the use of such compounds as tankyrase inhibitors and in the treatment of Wnt signaling and tankyrase 1 and 2 signaling related disorders which include, but are not limited to, cancer.

  本发明提供了化合物的结构式(I)。本发明还提供了包含结构式(I)化合物的药物组合物和组合物，以及利用这些化合物作为坦基酶抑制剂，并用于治疗Wnt信号和与坦基酶1和2信号相关的疾病，包括但不限于癌症。