5-氯-2-甲基苯基哌嗪 | 76835-20-6

• 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: 5-氯-2-甲基苯基哌嗪
• 中文别名: 1-(5-氯-2-甲苯基)哌嗪；1-(5-氯-2-甲基苯基)哌嗪
• 英文名称: 4-(2-methyl-5-chlorophenyl)piperazine
• 英文别名: 1-(5-chloro-2-methyl-phenyl)-piperazine；1-(5-Chloro-2-methylphenyl)piperazine
• CAS: 76835-20-6
• 化学式: C₁₁H₁₅ClN₂
• mdl: MFCD00087128
• 分子量: 210.706
• InChiKey: FVDJRHNUZNLRJC-UHFFFAOYSA-N

物化性质

• 沸点：
  342.56°C (rough estimate)
• 密度：
  1.1197 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 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,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933599090
• 储存条件：
  存放于阴凉干燥处

SDS

Name:	1-(5-Chloro-2-Methylphenyl)Piperazine Material Safety Data Sheet
Synonym:	N-(5-Chloro-2-Methylphenyl)-Piperazine
CAS:	76835-20-6

Section 1 - Chemical Product MSDS Name:1-(5-Chloro-2-Methylphenyl)Piperazine Material Safety Data Sheet
Synonym:N-(5-Chloro-2-Methylphenyl)-Piperazine

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
76835-20-6	1-(5-Chloro-2-Methylphenyl)Piperazine	100	278-560-2

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.
Skin:
Causes skin irritation.
Ingestion:
Causes 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.
Chronic:
No information found.

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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:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid.
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 carbon dioxide or dry chemical. 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Wash hands before eating. 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 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# 76835-20-6: 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: Solid
Color: white to gray
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: C11H15ClN2
Molecular Weight: 210.71

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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, dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 76835-20-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(5-Chloro-2-Methylphenyl)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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 76835-20-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 76835-20-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 76835-20-6 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：

  5-氯-2-甲基苯基哌嗪 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 sodium tetrahydroborate 、 potassium phosphate 、 对甲苯磺酸 、 三乙胺 、 cobalt(II) chloride 作用下， 以 1,4-二氧六环 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 32.5h， 生成 3-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}propan-1-ol
  参考文献：
  名称：

  [EN] KINASE MODULATORS AND METHODS OF USE
  [FR] MODULATEURS DES PROTEINES KINASES ET LEURS METHODES D'UTILISATION

  摘要：

  公开号：

  WO2005117909A3
• 作为产物：
  描述：

  二(2-氯乙基)胺盐酸盐 、 5-氯邻甲苯胺 在 potassium iodide 作用下， 以 氯苯 为溶剂， 反应 24.0h， 以83.9%的产率得到5-氯-2-甲基苯基哌嗪
  参考文献：
  名称：

  具有多巴胺D3受体调节活性的化合物及其用途

  摘要：

  本发明涉及具有多巴胺D3受体调节活性的化合物及其用途。具体地，多巴胺受体D3R可作为创伤后应激障碍综合征(PTSD)的全新的靶标，用于预防、治疗/或辅助治疗创伤PTSD以及抗PTSD药物的筛选。另一方面，本发明还涉及具有多巴胺受体D3R调节活性的化合物在制备预防、治疗和/或辅助治疗PTSD的药物中的用途。

  公开号：

  CN109419802B

文献信息

• [EN] SULFONYLATED TETRAHYDROAZOLOPYRAZINES AND THEIR USE AS MEDICINAL PRODUCTS<br/>[FR] TÉTRAHYDROAZOLOPYRAZINES SULFONYLÉES ET LEUR UTILISATION EN TANT QUE PRODUITS MÉDICAMENTEUX
  申请人：GRUENENTHAL GMBH

  公开号：WO2010099938A1

  公开（公告）日：2010-09-10

  The present invention relates to sulfonylated tetrahydroazolopyrazines, methods for the preparation thereof, medicinal products containing these compounds and the use of substituted indole compounds for the preparation of medicinal products (Formula I).

  本发明涉及磺酰化四氢咯啉吡嗪，其制备方法，含有这些化合物的药物产品以及用于制备药物产品的取代吲哚化合物的使用（式I）。
• [EN] NOVEL AGENTS TARGETING CYP51<br/>[FR] NOUVEAUX AGENTS CIBLANT CYP51
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2015048306A1

  公开（公告）日：2015-04-02

  The invention provides inhibitors of a sterol C14-demethylase, a new series of 4- aminopyridyl-based lead inhibitors targeting Trypanosoma cruzi CYP51 (TcCYP51) developed using structure-based drug design as well as structure -property relationship (SPR) analyses. The screening hit starting point, LP 10 (KD < 42 nM; EC50 of 0.65 μΜ), has been optimized to give the potential leads that have low nanomolar binding affinity to TcCYP51 and significant activity against T. cruzi amastigotes cultured in human myoblasts. Many of the optimized compounds have improved microsome stability, and most are selective against the T. cruzi CYP51 relative to human CYPs 1A2, 2D6 and 3A4 (<50% inhibition at 1 μΜ). A rationale for the improvement of microsome stability and selectivity of inhibitors against human metabolic CYP enzymes is presented. In addition, the binding mode of several compounds of the invention with the T. brucei CYP51 (TbCYP51) ortholog has been characterized by x-ray structure analysis. Orally active compounds and their cyclodextrin complexes have been shown to be effective against Chagas-infected mice.

  该发明提供了一种甾醇C14-去甲基酶的抑制剂，这是一种新系列基于4-氨基吡啶的首选抑制剂，通过基于结构的药物设计以及结构-性质关系（SPR）分析来瞄准Trypanosoma cruzi CYP51（TcCYP51）而开发的。筛选起始点LP 10（KD < 42 nM；EC50为0.65 μΜ）已经经过优化，产生了具有低纳摩尔级别结合亲和力和对在人类肌细胞培养的T. cruzi游离体的显著活性的潜在首选抑制剂。许多经过优化的化合物具有改善的微粒体稳定性，大多数相对于人类CYPs 1A2、2D6和3A4对T. cruzi CYP51具有选择性（在1 μΜ下<50%的抑制）。提出了改善微粒体稳定性和抑制剂对人类代谢CYP酶的选择性的理由。此外，通过X射线结构分析表征了该发明的几种化合物与T. brucei CYP51（TbCYP51）同源物的结合方式。口服活性化合物及其环糊精复合物已被证明对克氏病感染的小鼠有效。
• Compounds and uses thereof for decreasing activity of hormone-sensitive lipase
  申请人：——

  公开号：US20030166644A1

  公开（公告）日：2003-09-04

  Use of compounds to inhibit hormone-sensitive lipase, pharmaceutical compositions comprising the compounds, methods of treatment employing these compounds and compositions, and novel compounds. The present compounds are inhibitors of hormone-sensitive lipase and may be useful in the treatment and/or prevention of medical disorders where a decreased activity of hormone-sensitive lipase is desirable.

  使用化合物抑制激素敏感性脂肪酶，包括这些化合物的药物组合物，使用这些化合物和组合物的治疗方法，以及新化合物。目前的化合物是激素敏感性脂肪酶的抑制剂，可能在治疗和/或预防需要降低激素敏感性脂肪酶活性的医学疾病中有用。
• Compounds specific for the human alpha1d adrenergic receptor and uses thereof
  申请人：——

  公开号：US20020028760A1

  公开（公告）日：2002-03-07

  This invention is directed towards a method of inhibiting activation of a human &agr; 1d adrenergic receptor which comprises contacting the receptor with a compound so as to inhibit activation of the receptor, wherein the compound binds selectively to a human ald adrenergic receptor. This invention provides for a compound which binds selectively to a human &agr; 1d adrenergic receptor. The invention further provides a pharmaceutical composition comprising a therapeutically effective amount of the above-defined compounds and a pharmaceutically acceptable carrier. This invention further provides for a method of treating a subject afflicted with a disease which is susceptible to treatment by antagonism of the human &agr; 1d adrenergic receptor which comprises administering to the subject an amount of the above defined compounds effective to treat the disease.

  这项发明涉及一种抑制人类α1d肾上腺素受体激活的方法，包括将受体与一种化合物接触，以抑制受体的激活，其中该化合物选择性地结合到人类α1d肾上腺素受体。这项发明提供了一种选择性结合到人类α1d肾上腺素受体的化合物。该发明还提供了一种包含上述定义的化合物的治疗有效量和药学上可接受的载体的药物组合物。这项发明还提供了一种治疗患有易受人类α1d肾上腺素受体拮抗治疗的疾病的方法，包括向受试者施用上述定义的化合物的有效量以治疗疾病。
• [EN] QUINOLONE CARBOXYLIC ACID DERIVATIVES FOR TREATMENT OF HYPERPROLIFERATIVE CONDITIONS<br/>[FR] DERIVES D'ACIDE CARBOXYLIQUE DE QUINOLONE POUR LE TRAITEMENT DES TROUBLES HYPERPROLIFERATIFS
  申请人：BAYER PHARMACEUTICALS CORP

  公开号：WO2005097752A1

  公开（公告）日：2005-10-20

  Quinolone carboxylic acid derivatives of formula (I) wherein Ar is an optionally substituted phenyl, pyridyl, or pyrimidinyl group and the substituent groups R1, R4, R10, R11, R19, and R20 are as defined in the specification, pharmaceutical compositions containing them, and methods of using them in treatment of hyperproliferative diseases such as cancer are disclosed and claimed.

  公开和声明了式(I)的喹诺酮羧酸衍生物，其中Ar是可选择地取代的苯基、吡啶基或嘧啶基，取代基R1、R4、R10、R11、R19和R20如规范中定义，包含它们的药物组合物，以及在治疗癌症等高增殖性疾病中使用它们的方法。