2-(4-甲基哌嗪)苯甲醛 | 85803-62-9

• 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: 2-(4-甲基哌嗪)苯甲醛
• 英文名称: 2-(4-methylpiperazin-1-yl)benzaldehyde
• 英文别名: 2-(4-methylpiperazin-1-yl)-benzaldehyde；1-(2-formylphenyl)-4-methylpiperazine；2-(4-methyl-1-piperazinyl)-benzaldehyde；2-(4-methyl-1-piperazinyl)benzaldehyde；2-(4-methylpiperazinyl)-benzaldehyde；2-(4-methylpiperazino)benzaldehyde
• CAS: 85803-62-9
• 化学式: C₁₂H₁₆N₂O
• 分子量: 204.272
• InChiKey: GSRYZPWIWYYROI-UHFFFAOYSA-N

物化性质

• 熔点：
  44 °C
• 沸点：
  110
• 密度：
  1.107±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  23.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2933599090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Name:	2-(4-Methylpiperazino)benzaldehyde 95+% Material Safety Data Sheet
Synonym:
CAS:	85803-62-9

Section 1 - Chemical Product MSDS Name:2-(4-Methylpiperazino)benzaldehyde 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
85803-62-9	2-(4-Methylpiperazino)benzaldehyde	95+%	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Air sensitive.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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.
Store under an inert atmosphere.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 85803-62-9: 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: Viscous liquid
Color: Not available.
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: C12H16N2O
Molecular Weight: 204

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to air.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 85803-62-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(4-Methylpiperazino)benzaldehyde - 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# 85803-62-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 85803-62-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 85803-62-9 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：

  2-(4-甲基哌嗪)苯甲醛 在 吡啶 、 盐酸羟胺 、 lithium aluminium tetrahydride 、 水 、 sodium sulfate 作用下， 以 四氢呋喃 为溶剂， 反应 27.0h， 以93%的产率得到2-(4-甲基哌嗪-1-基)苄胺
  参考文献：
  名称：

  WO2006/48727

  摘要：

  公开号：
• 作为产物：
  描述：

  N-甲基哌嗪 、 2-氟苯甲醛 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 24.0h， 以45%的产率得到2-(4-甲基哌嗪)苯甲醛
  参考文献：
  名称：

  米安色林噻吩环类似物的合成及生物学性质。

  摘要：

  mianserin的两个含噻吩类似物的合成，即1,2,3,4,10,13b-六氢-2-甲基哌嗪并[1,2-a]噻吩并[2,3-c] [1]苯并ze庚因（ 2），并描述了相应的[3,2-c]异构体（12）。合成的关键步骤是1-甲基-3-（2-噻吩基）哌嗪（4）的N-硫代衍生物与邻茴香酸的恶唑啉衍生物（7）的亲核芳族取代反应，得到N -苯基哌嗪8.该物质经乙酯10转化为1- [2-（羟甲基）苯基] -4-甲基-2-（2-噻吩基）哌嗪（3），将其与聚磷酸酯环化成5：将2和12的1种混合物在各种生化和药理测试系统中与2种马来酸酯（CGS 11049A）和12种富马酸酯（CGS 15413A）的抗抑郁潜力与盐酸米安色林的抗抑郁潜力进行了比较。这三种物质显示出大致相似的轮廓。但是，结果表明2和12与棉兰素相比更牢固地结合到中央突触前α受体。

  DOI：

  10.1021/jm00362a006

文献信息

• [EN] NOVEL AZAINDOLE DERIVATIVES AS SELECTIVE HISTONE DEACETYLASE (HDAC) INHIBITORS AND PHARMACEUTICAL COMPOSITIONS COMPRISING THE SAME<br/>[FR] NOUVEAUX DÉRIVÉS AZAINDOLE COMME INHIBITEURS SÉLECTIFS DE L'HISTONE DÉSACÉTYLASE (HDAC) ET COMPOSITIONS PHARMACEUTIQUES LES COMPRENANT
  申请人：CHONG KUN DANG PHARM CORP

  公开号：WO2015087151A1

  公开（公告）日：2015-06-18

  The present invention relates to novel azaindole derivatives, and more particularly, to novel azaindole derivatives having histone deacetylase (HDAC) inhibitory activity, isomers thereof, pharmaceutically acceptable salts thereof, hydrates thereof or solvates thereof, the use thereof for the preparation of pharmaceutical compositions, pharmaceutical compositions containing the same, a method of treating disease using the pharmaceutical compositions, and methods for preparing the novel azaindole derivatives. The novel azaindole derivatives according to the present invention are selective histone deacetylase (HDAC) inhibitors, and may be used as agents for treating malignant tumor diseases, inflammatory diseases, rheumatoid arthritis, and neurodegenerative diseases.

  本发明涉及新型的吖吲哚衍生物，特别是具有组蛋白去乙酰化酶（HDAC）抑制活性的新型吖吲哚衍生物，其异构体，药用可接受的盐，水合物或溶剂化物，以及它们用于制备药物组合物的用途，包含同一的药物组合物，使用该药物组合物治疗疾病的方法，以及制备新型吖吲哚衍生物的方法。根据本发明的吖吲哚衍生物是选择性的组蛋白去乙酰化酶（HDAC）抑制剂，可用作治疗恶性肿瘤疾病，炎症性疾病，类风湿性关节炎和神经退行性疾病的治疗剂。
• [EN] ALKYNYL PHOSPHINE GOLD COMPLEXES FOR TREATING BACTERIAL INFECTIONS<br/>[FR] COMPLEXE ALCYNYLPHOSPHINE-OR POUR TRAITER LES INFECTIONS BACTÉRIENNES
  申请人：AUSPHERIX LTD

  公开号：WO2017093544A1

  公开（公告）日：2017-06-08

  A compound of formula (I) for use in the prevention or treatment of a bacterial infection.

  一种化合物，其化学式为（I），用于预防或治疗细菌感染。
• [EN] CHEMOKINE CXCR4 RECEPTOR MODULATORS AND USES RELATED THERETO<br/>[FR] MODULATEURS DU RÉCEPTEUR CXCR4 DE CHIMIOKINE ET LEURS UTILISATIONS
  申请人：UNIV EMORY

  公开号：WO2018156595A1

  公开（公告）日：2018-08-30

  The disclosure relates to chemokine CXCR4 receptor modulators and uses related thereto. The receptor modulators can be formulated to form pharmaceutical compositions comprising the disclosed compounds or pharmaceutically acceptable salts or prodrugs thereof. The compositions may be used for managing CXCR4 related conditions, typically prevention or treatment of viral infections abnormal cellular proliferation, retinal degeneration, inflammatory diseases, or as an immunostimulant or immunosuppressant or for managing cancer and may be administered with another active ingredient such as an antiviral agent or chemotherapeutic agent.

  该披露涉及趋化因子CXCR4受体调节剂及其相关用途。这些受体调节剂可以配制成包含所披露的化合物或其药学上可接受的盐或前药的药物组合物。这些组合物可用于管理与CXCR4相关的疾病，通常用于预防或治疗病毒感染、异常细胞增殖、视网膜退化、炎症性疾病，或作为免疫刺激剂或免疫抑制剂，或用于癌症管理，并可与另一种活性成分一起给药，如抗病毒药物或化疗药物。
• NOVEL NITROGENOUS COMPOUND AND USE THEREOF
  申请人：Kureha Chemical Industry Co., Ltd.

  公开号：EP1431290A1

  公开（公告）日：2004-06-23

  A novel nitrogen-containing compound effective against diseases such as HIV viral infectious diseases, rheumatism, and cancerous metastasis. It is a nitrogen-containing compound represented by the following general formula (1). In the formula, A typically represents a group represented by the formula (2) (A1 is hydrogen or an optionally substituted, mono- or polycyclic, heteroaromatic or aromatic ring; G1 is a single bond or a hydrocarbon group represented by the following formula (3) wherein R1, R2, and R3 may be optionally substituted hydrocarbon groups); W is an optionally substituted hydrocarbon group or heterocyclic ring; x is -C(=O)NH-; y is -C(=O)-; and D1 is hydrogen atom, alkyl having a polycyclic aromatic ring, di (substituted alkyl)amine, or alicyclic amine.

  一种新型含氮化合物，对HIV病毒感染性疾病、风湿病和癌细胞转移等疾病具有有效作用。它是一种由下述通用式(1)表示的含氮化合物。在该式中，A通常表示由式(2)表示的基团（A1是氢或可选择取代的单环或多环杂环芳香环；G1是单键或由下述式(3)表示的碳氢基团，其中R1、R2和R3可能是可选择取代的碳氢基团）；W是可选择取代的碳氢基团或杂环环；x是-C(=O)NH-；y是-C(=O)-；D1是氢原子、具有多环芳香环的烷基、二（取代烷基）胺或脂环胺。
• [EN] NOVEL BENZYL(IDENE)-LACTAM DERIVATIVES<br/>[FR] NOUVEAUX DERIVES DE BENZYL(IDENE)-LACTAME
  申请人：PFIZER PROD INC

  公开号：WO2005090300A1

  公开（公告）日：2005-09-29

  The present invention relates to novel benzyl(idene)-lactam derivatives, compounds of the formula (I) wherein R1 is a group of the formula G1 or G2 depicted below, wherein R1, R3, R6, R13, X, a, n and m are as defined herein, their pharmaceutically acceptable salts, and pharmaceutical compositions which include selective antagonists, inverse agonists and partial agonists of serotonin 1 (5-HT1) receptors, specifically, of one or both of the 5-HT1A and 5-HT1B receptors. The compounds of the invention are useful in treating or preventing depression, anxiety, obsessive compulsive disorder (OCD) and other disorders for which a 5-HT1 agonist or antagonist is indicated and have reduced potential for cardiac side effects, in particular QTc prolongation.

  本发明涉及新型苄基(亚)内酰胺衍生物，化合物的结构如下式(I)所示，其中R1是下图所示的G1或G2的基团，其中R1、R3、R6、R13、X、a、n和m的定义如本文所述，其药学上可接受的盐，以及包括选择性5-羟色胺1(5-HT1)受体的拮抗剂、逆向激动剂和部分激动剂的药物组合物，具体地，是5-HT1A和/或5-HT1B受体中的其中一个或两者的拮抗剂。本发明的化合物在治疗或预防抑郁症、焦虑症、强迫症(OCD)和其他需要5-HT1激动剂或拮抗剂的疾病中具有用途，并且具有降低心脏副作用的潜力，特别是QTc延长。