1-(2,6-二甲基苯基)哌嗪 | 1012-91-5

• 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: 1-(2,6-二甲基苯基)哌嗪
• 中文别名: 1-(2,6-二甲苯)哌嗪
• 英文名称: 1-(2,6-dimethylphenyl)-piperazine
• 英文别名: 1-(2,6-Dimethylphenyl)piperazine
• CAS: 1012-91-5
• 化学式: C₁₂H₁₈N₂
• mdl: MFCD00038009
• 分子量: 190.288
• InChiKey: JDVUSTNITSGJOH-UHFFFAOYSA-N

物化性质

• 沸点：
  92 °C
• 密度：
  0.999±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  15.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933599090

SDS

Name:	1-(2 6-Dimethylphenyl)piperazine 90% (GC) Material Safety Data Sheet
Synonym:	1-(2,6-Xylyl)piperazine
CAS:	1012-91-5

Section 1 - Chemical Product MSDS Name:1-(2 6-Dimethylphenyl)piperazine 90% (GC) Material Safety Data Sheet
Synonym:1-(2,6-Xylyl)piperazine

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1012-91-5	1-(2,6-Dimethylphenyl)piperazine	90	213-791-4

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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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. 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.
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. Do NOT use mouth-to-mouth resuscitation.
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. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 1012-91-5: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear light yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 0 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: C12H18N2
Molecular Weight: 190.29

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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:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1012-91-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(2,6-Dimethylphenyl)piperazine - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 1012-91-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1012-91-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1012-91-5 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：

  1-(2,6-二甲基苯基)哌嗪 以 2-羟基-1.3-二苯基-2-(4-甲氧基-苯基)-丙烷 为溶剂， 生成 (2S)-(-)-1-(4-indolyloxy)-3-(4-(2,6-dimethylphenyl)piperazin-1-yl)-2-propanol ethanedioate
  参考文献：
  名称：

  Compounds having effects on serotonin-related systems

  摘要：

  一系列的杂氧烷胺类化合物是治疗与血清素再摄取或血清素1A受体有关或受其影响的疾病的有效药物。这些化合物特别适用于缓解尼古丁和烟草戒断症状，以及治疗抑郁症和其他需要使用血清素再摄取抑制剂的疾病。

  公开号：

  US05789402A1
• 作为产物：
  描述：

  1-(2,6-二甲基苯基)哌嗪盐酸盐 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 0.5h， 以96%的产率得到1-(2,6-二甲基苯基)哌嗪
  参考文献：
  名称：

  设计，合成和生物学评估结构受限的杂种类似物，其中包含罗匹尼罗部分作为新型强效和选择性多巴胺D3受体配体

  摘要：

  设计，合成和评估了两个系列的杂合类似物，作为多巴胺D3受体的一类新的选择性配体。确定目标化合物的结合亲和力（使用放射性配体结合测定法）。与比较剂BP897相比，发现化合物2a和2c对D3受体表现出相当大的结合亲和力和选择性，尤其是化合物2h与BP897（正参比）具有相似的效力和更高的D3R配体。因此，它们可以为发现和开发具有出色选择性的高效多巴胺D3受体配体提供有价值的信息。

  DOI：

  10.1111/cbdd.13324

文献信息

• Pd-Catalyzed Synthesis of Piperazine Scaffolds Under Aerobic and Solvent-Free Conditions
  作者：Sean W. Reilly、Robert H. Mach

  DOI：10.1021/acs.orglett.6b02591

  日期：2016.10.21

  A facile Pd-catalyzed methodology providing an efficient synthetic route to biologically relevant arylpiperazines under aerobic conditions is reported. Electron donating and sterically hindered aryl chlorides were aminated to afford yields up to 97%, with examples using piperazine as solvent, illustrating an ecofriendly, cost-effective synthesis of these privileged structures.

  据报道，一种简便的钯催化方法为有氧条件下生物相关的芳基哌嗪提供了有效的合成路线。给电子和位阻芳基氯化物被胺化，产率高达 97%，其中使用哌嗪作为溶剂的例子，说明了这些特殊结构的生态友好、经济有效的合成。
• Catalyst-Free Synthesis of Chromane-Type N,O-Acetals via Intramolecular Addition of Phenols to Enamines
  作者：Vitaly A. Osyanin、Dmitry V. Osipov、Irina V. Melnikova、Kirill S. Korzhenko、Irina A. Semenova、Yuri N. Klimochkin

  DOI：10.1055/s-0040-1707209

  日期：2020.12

  Abstract A new strategy to 2-aminochromanes through catalyst-free cascade reaction of 3-trifluoroacetyl-4H-chromenes and 4H-chromene-3-carbaldehydes with cyclic secondary amines is presented. The reaction proceeds through subsequent 1,4- and 1,2-additions of amine, bimolecular elimination of trifluoroacetamide or formamide, and 6-exo-trig cyclization. The latter stage is a very rare example of addition

  摘要 通过3-三氟乙酰基-4-不含催化剂的级联反应的新策略，以2-氨基苯并二氢吡喃ħ -chromenes和4 ħ色烯-3- carbaldehydes与环状仲胺被呈现。反应通过随后的胺的1,4-和1,2-加成，三氟乙酰胺或甲酰胺的双分子消除以及6- exo - trig环化来进行。后期是将苯酚加到烯胺中的非常罕见的例子。将获得的半环N，O-缩醛用作合成其他色烷的有用前体。
• [EN] SMALL MOLECULE AGONISTS OF NEUROTENSIN RECEPTOR 1<br/>[FR] AGONISTES À PETITES MOLÉCULES DE RÉCEPTEUR DE NEUROTENSINE 1
  申请人：SANFORD BURNHAM MED RES INST

  公开号：WO2014100501A1

  公开（公告）日：2014-06-26

  Provided herein are small molecule neurotensin receptor agonists, compositions comprising the compounds, and methods of using the compounds and compositions comprising the compounds.

  提供的是小分子神经降压素受体激动剂，包含这些化合物的组合物，以及使用这些化合物和包含这些化合物的组合物的方法。
• Series of 5-[-(4-aryl-1-piperazinyl)alkyl]-2-oxazolidinone derivatives
  申请人：A. H. Robins Company, Incorporated

  公开号：US05086055A1

  公开（公告）日：1992-02-04

  A method of treating allergic disorders and pharmaceutical compositions therefore are disclosed for a series of 5-[(4-aryl-1-piperazinyl)alkyl]-2-oxazolidinone derivatives of Formula I. These compounds are useful in inhibiting Type I allergic ##STR1## responses in a living animal and thus can be used to treat allergic phenomena such as asthma, rhinitis, atopic dermatitis, chronic hives, allergic conjunctivitis and the like.

  揭示了一种治疗过敏性疾病的方法和药物组合物，用于一系列Formula I的5-[(4-芳基-1-哌嗪基)烷基]-2-噁唑烷酮衍生物。这些化合物在抑制活体动物中的I型过敏##STR1##反应方面很有用，因此可用于治疗哮喘、鼻炎、特应性皮炎、慢性荨麻疹、过敏性结膜炎等过敏现象。
• [EN] TRIAZACYCLODODECANSULFONAMIDE ("TCD")-BASED PROTEIN SECRETION INHIBITORS<br/>[FR] INHIBITEURS DE SÉCRÉTION DE PROTÉINE À BASE DE TRIAZACYCLODODÉCANSULFONAMIDE ("TCD")
  申请人：KEZAR LIFE SCIENCES

  公开号：WO2019178510A1

  公开（公告）日：2019-09-19

  Provided herein are triazacyclododecansulfonamide ("TCD")-based protein secretion inhibitors, such as inhibitors of Sec61, methods for their preparation, related pharmaceutical compositions, and methods for using the same. For example, provided herein are compounds of Formula (I) and pharmaceutically acceptable salts and compositions including the same. The compounds disclosed herein may be used, for example, in the treatment of diseases including inflammation and/or cancer.

  本文提供了基于三氮杂环十二烷磺酰胺（"TCD"）的蛋白质分泌抑制剂，例如Sec61的抑制剂，其制备方法，相关的药物组合物，以及使用它们的方法。例如，本文提供了符合Formula（I）的化合物及其药用盐和包括它们的组合物。本文披露的化合物可以用于治疗炎症和/或癌症等疾病。