3-哌嗪-1-甲基苄胺 | 91271-80-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 3-哌嗪-1-甲基苄胺
• 中文别名: 3-哌啶-1-甲基苄胺
• 英文名称: (3-(piperidin-1-ylmethyl)phenyl)methylamine
• 英文别名: ((3-(piperidin-1-yl)methyl)phenyl)methanamine；3-piperidin-1-ylmethyl-benzylamine；[3-(piperidin-1-ylmethyl)phenyl]methanamine
• CAS: 91271-80-6
• 化学式: C₁₃H₂₀N₂
• mdl: MFCD06408781
• 分子量: 204.315
• InChiKey: BMNFPARGJHNMAX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  29.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 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：
  2933399090

SDS

Name:	1-(4-Methylphenyl)pyrrolidine Material Safety Data Sheet
Synonym:	None Known
CAS:	91271-80-6

Section 1 - Chemical Product MSDS Name:1-(4-Methylphenyl)pyrrolidine Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
91271-80-6	Bis(4-methyl-1-piperazinylthiocarbonyl	97+%	unlisted

Hazard Symbols: C
Risk Phrases: 20/21/22 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed. Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Harmful if absorbed through the skin. Causes skin burns.
Ingestion:
Harmful if swallowed. Causes gastrointestinal tract burns.
Inhalation:
Harmful if inhaled. Causes chemical burns to the respiratory tract.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

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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 immediately. Do NOT allow victim to rub eyes or keep eyes closed.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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 foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Discard contaminated shoes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 91271-80-6: Personal Protective Equipment Eyes: Wear chemical splash goggles and face shield.
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: Liquid
Color: Colourless
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: C13H18N2
Molecular Weight: 190.29

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
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# 91271-80-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Bis(4-methyl-1-piperazinylthiocarbonyl)disulfide - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: Pseudomonas putida:

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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: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
Packing Group: II
IMO
Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
Packing Group: II
RID/ADR
Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 34 Causes burns.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
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.
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# 91271-80-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 91271-80-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 91271-80-6 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：

  3-哌嗪-1-甲基苄胺 在 双氧水 、 铁粉 、 氯化铵 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 N-甲基吡咯烷酮 、 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 18.83h， 生成 6-amino-2-butoxy-7-hydroxy-9-(3-(piperidin-1-ylmethyl)benzyl)-7H-purin-8(9H)-one trifluoroacetate
  参考文献：
  名称：

  五元或六元杂环并嘧啶类化合物及其用途

  摘要：

  本发明涉及一种用于治疗对TLR7受体的激活响应的疾病的五元或六元杂环并嘧啶类化合物及药物组合物。

  公开号：

  CN111072667A
• 作为产物：
  描述：

  3-甲醛苯甲酸甲酯 在 N-甲基吗啉 、 盐酸 、 titanium(IV) tetraethanolate 、 dimethyl sulfide borane 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.02h， 生成 3-哌嗪-1-甲基苄胺
  参考文献：
  名称：

  SAR 基质能够通过芳香胺药效团发现具有简化结构的混合功效 μ-阿片受体激动剂拟肽

  摘要：

  我们之前描述了有效的 μ-阿片受体 (MOR)-激动剂/δ-阿片受体 (DOR)-拮抗剂拟肽配体的开发，作为一种减少副作用的有效镇痛药的方法。在该系列中，四氢喹啉 (THQ) 或取代的苯基用于连接两个关键的药效团元素，即二甲基酪氨酸氨基酸和通常的芳香族侧链。使用新的和以前报道的类似物，我们构建了一个构效关系 (SAR) 矩阵，用于探索以前报道的胺悬垂物的效用。该矩阵表明，当使用四氢异喹啉 (THIQ) 悬垂物时，尽管去除了核心苯环上的取代基，但这些配体的 MOR 激动剂/DOR 拮抗剂特性不会改变。基于这一观察，我们保留了 THIQ 吊坠，并用更简单的脂肪链结构取代了苯基核心。这些更简单的类似物被证明是有效的 MOR 激动剂，它们对 DOR 和 κ-阿片受体 (KOR) 的影响具有高度可变性。这些数据表明，THIQ 悬垂物的胺可能是一种有利于高 MOR 功效的新型药效团元素，而 THIQ 悬垂物的芳环可能产生高

  DOI：

  10.1021/acschemneuro.0c00693

文献信息

• SUBSTITUTED PTERIDINES FOR THE TREATMENT AND PREVENTION OF VIRAL INFECTIONS
  申请人：Herdewijn Piet André Maurits Maria

  公开号：US20090318456A1

  公开（公告）日：2009-12-24

  Tri-substituted pteridines and tetra-substituted pteridines exhibit a significant and selective activity against certain types of viral infections, in particular they selectively inhibit the replication of the hepatitis C virus, and are useful for the prevention and treatment of such infections.

  三取代喹啉和四取代喹啉对某些类型的病毒感染表现出显著和选择性的活性，特别是它们选择性地抑制丙型肝炎病毒的复制，并可用于预防和治疗此类感染。
• SUBSTITUTED PYRIDO(3,2-D) PYRIMIDINES AND PHARMACEUTICAL COMPOSITIONS FOR TREATING VIRAL INFECTIONS
  申请人：Herdewijn Piet Andre' Maurits Maria

  公开号：US20090253696A1

  公开（公告）日：2009-10-08

  This invention provides di-, tri- and tetra-substituted pyrido(3,2-d)pyrimidine derivatives with specific substituting patterns, their pharmaceutically acceptable salts, N-oxides, solvates, pro-drugs and enantiomers, possessing unexpectedly desirable pharmaceutical properties, in particular being highly active antiviral agents. The invention also provides use of such derivatives in the treatment of viral infections and pathologic conditions associated therewith, including hepatitis C.

  这项发明提供了具有特定取代模式的二、三和四取代吡啶并[3,2-d]嘧啶衍生物，其药学上可接受的盐、N-氧化物、溶剂合物、前药和对映体，具有意外地理想的药理特性，特别是作为高活性抗病毒剂。该发明还提供了利用这些衍生物治疗病毒感染及相关病理状况，包括丙型肝炎的用途。
• 5'-carbamoyl-1,1' biphenyl-4-carboxamide derivatives and their use as p38 kinase inhibitors
  申请人：Angell Martyn Richard

  公开号：US20050038014A1

  公开（公告）日：2005-02-17

  Compounds of formula (I): or pharmaceutically acceptable salts or solvates thereof, and their use as pharmaceuticals, particularly as p38 kinase inhibitors.

  式(I)的化合物，或其药学上可接受的盐或溶剂合物，并且它们作为药物的用途，特别是作为p38激酶抑制剂。
• 4,6-DI- AND 2,4,6-TRISUBSTITUTED QUINAZOLINE DERIVATIVES USEFUL FOR TREATING VIRAL INFECTIONS
  申请人：Gao Ling-Jie

  公开号：US20090285782A1

  公开（公告）日：2009-11-19

  This invention provides quinazoline derivatives represented by the structural formula: (I); wherein: R 2 is hydrogen, NR′R″, C 1-7 alkyl, arylC 1-7 alkyl or C 3-10 cycloalkyl; R 4 is amino, C 1-7 alkyl, C 2-7 alkenyl, C 3-10 cycloalkyl, C 3-10 cycloalkenyl, aryl, heterocyclic, arylalkyl, heterocyclic-substituted C 1-7 alkyl or C 3-10 cycloalkyl-C 1-7 alkyl; R 5 is hydrogen or C 1-7 alkyl, or R 5 and R 4 together with the nitrogen atom to which they are attached form a heterocyclic ring; Y is a single bond, C 1-7 alkylene, C 2-7 alkenylene or C 2-7 alkynylene; R 6 is halogen, heteroaryl or aryl; R′ and R″ are each independently hydrogen, C 1-7 alkyl-carbonyl or C 1-7 alkyl; provided that R 4 is not phenyl substituted with morpholino when R 2 is H and R 5 is H, and provided that when NR 4 R 5 is piperazinyl, said NR 4 R 5 is either non-substituted or substituted with methyl or acetyl; a pharmaceutically acceptable addition salt, a stereoisomer, a mono- or a di-N-oxide, a solvate or a pro-drug thereof, for the treatment of viral infections.

  该发明提供了由结构式(I)表示的喹唑啉衍生物；其中：R2是氢、NR′R″、C1-7烷基、芳基C1-7烷基或C3-10环烷基；R4是氨基、C1-7烷基、C2-7烯基、C3-10环烷基、C3-10环烯基、芳基、杂环、芳基烷基、杂环取代的C1-7烷基或C3-10环烷基-C1-7烷基；R5是氢或C1-7烷基，或者R5和R4与它们所连接的氮原子一起形成杂环环；Y是单键、C1-7烷基、C2-7烯基或C2-7炔基；R6是卤素、杂环芳基或芳基；R′和R″各自独立地是氢、C1-7烷基-羰基或C1-7烷基；前提是当R2为H且R5为H时，R4不是取代有吗啡啶基的苯基；当NR4R5是哌嗪基时，所述的NR4R5要么未取代，要么被甲基或乙酰基取代；其药学上可接受的加合物、立体异构体、单烯氮或双烯氮、溶剂化合物或前药，用于治疗病毒感染。
• PHTHALAZINE DERIVATIVES
  申请人：Araldi Gian-Luca

  公开号：US20080146547A1

  公开（公告）日：2008-06-19

  The present invention relates to novel phthalazine derivatives and, more particularly, to phthalazine derivatives that are useful as protein kinase inhibitors. The invention also relates to methods of preparing the compounds, compositions containing the compounds, and methods of treatment using the compounds.

  本发明涉及新的邻苯二酸嗪衍生物，更具体地，涉及可用作蛋白激酶抑制剂的邻苯二酸嗪衍生物。本发明还涉及制备这些化合物的方法，含有这些化合物的组合物，以及使用这些化合物的治疗方法。