2-哌嗪烟酰腈 | 84951-44-0

• 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-哌嗪烟酰腈
• 中文别名: 2-哌嗪基-3-氰基吡啶
• 英文名称: 2-(piperazin-1-yl)nicotinonitrile
• 英文别名: 2-(1-piperazinyl)-3-pyridinecarbonitrile；2-(Piperazin-1-Yl)Pyridine-3-Carbonitrile；2-piperazin-1-ylpyridine-3-carbonitrile
• CAS: 84951-44-0
• 化学式: C₁₀H₁₂N₄
• mdl: MFCD00190248
• 分子量: 188.232
• InChiKey: QSMNQUURWIAXAA-UHFFFAOYSA-N

物化性质

• 熔点：
  102-104°C
• 沸点：
  388.0±37.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi,Xn
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R20/21/22,R34
• WGK Germany：
  3
• 危险品运输编号：
  UN 3439

SDS

Name:	2-Piperazinonicotinonitrile 90+% Material Safety Data Sheet
Synonym:
CAS:	84951-44-0

Section 1 - Chemical Product MSDS Name:2-Piperazinonicotinonitrile 90+% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
84951-44-0	2-Piperazinonicotinonitrile	90+%	unlisted

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

---

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:
Not available.

---

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.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

---

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 foam, dry chemical, or carbon dioxide.

---

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.

---

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

---

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# 84951-44-0: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: pale yellow
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: C10H12N4
Molecular Weight: 188.23

---

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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 84951-44-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Piperazinonicotinonitrile - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE LIQUID, TOXIC, N.O.S.*
Hazard Class: 8 (6.1)
UN Number: 2922
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, TOXIC, N.O.S.
Hazard Class: 8 (6.1)
UN Number: 2922
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, TOXIC, N.O.S.
Hazard Class: 8 (6.1)
UN Number: 2922
Packing group: III

---

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 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# 84951-44-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 84951-44-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 84951-44-0 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-哌嗪烟酰腈 在 硫酸 作用下， 反应 19.0h， 以47%的产率得到2-哌嗪-1-基烟碱
  参考文献：
  名称：

  PHENYL AMINO PIPERIDINE mTORC INHIBITORS AND USES THEREOF

  摘要：

  本发明提供了化合物、其组合物以及使用它们的方法。

  公开号：

  US20180127370A1
• 作为产物：
  描述：

  哌嗪 、 2-氯-3-氰基吡啶 以 甲醇 为溶剂， 生成 2-哌嗪烟酰腈
  参考文献：
  名称：

  多功能治疗方法：多种抗阿尔茨海默氏病的1H-吡唑并[3,4-b]吡啶衍生物的合成，生物学评估，晶体结构和分子对接

  摘要：

  2-（哌嗪-1-基）N-（1H-吡唑并[3,4-b]吡啶-3-基）乙酰胺被描述为一类新型的选择性和有效的乙酰胆碱酯酶（AChE）抑制剂和淀粉样β聚集抑制剂。通过H 1 NMR，C 13 NMR，质谱和单晶X射线衍射研究证明了合成化合物（P1 P9）的形成。评价了所有化合物的乙酰胆碱酯酶和丁酰胆碱酯酶的抑制活性，自身介导的Aβ聚集的抑制和Cu（II）介导的Aβ聚集的抑制。而且，进行的对接研究与体外结果一致。衍生物中最有效的分子表现出出色的抗AChE活性（IC50  = 4.8 nM）。P3的动力学研究表明它是一种混合型抑制剂。体外研究表明，所有化合物均具有抑制自身诱导的β-淀粉样蛋白（Aβ）聚集的能力，最高抑制率为81.65％。的效力P1和P3抑制自诱导Aβ 1-42聚集通过TEM分析确定。还评估了化合物的Aβ分解，抗氧化，金属螯合活性。

  DOI：

  10.1016/j.ejmech.2019.04.038

文献信息

• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• Acetamides and benzamides that are useful in treating sexual dysfunction
  申请人：——

  公开号：US20040029887A1

  公开（公告）日：2004-02-12

  The present invention relates to the use of compounds of formula (I) 1 for the treatment of sexual dysfunction and to compositions containing compounds of formula (I) for the treatment of sexual dysfunction.

  本发明涉及使用式(I)的化合物治疗性功能障碍，以及含有式(I)化合物的组合物用于治疗性功能障碍。
• Synthesis and Anxiolytic Activity of N-Substituted Cyclic Imides(1R*,2S*,3R*,4S*)-N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-2,3-bicyclo(2.2.1)heptanedicarboximide(Tandospirone) and Related Compounds.
  作者：Kikuo ISHIZUMI、Atsuyuki KOJIMA、Fujio ANTOKU

  DOI：10.1248/cpb.39.2288

  日期：——

  The in vitro binding affinities of these compounds were also examined for 5-HT1A receptor sites. Structure-activity relationships within these series are discussed. One of these compounds, (1R*,2S*,-3R*,4S*)-N-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-2,3- bicyclo[2.2.1]heptanedicarboximide (1: tandospirone), was found to be equipotent with buspirone in its anxiolytic activity and more anxio-selective

  合成了一系列带有ω-（4-芳基和4-杂芳基-1-哌嗪基）烷基的环状酰亚胺，并在体内测试其抗焦虑活性。还检查了这些化合物的体外结合亲和力的5-HT1A受体位点。讨论了这些系列中的构效关系。这些化合物之一，（1R *，2S *，-3R *，4S *）-N- [4- [4-（4-嘧啶基）-1-哌嗪基]丁基] -2,3-双环[2.2.1已发现]庚烷二甲酰亚胺（1：tandospirone）与丁螺环酮具有相同的抗焦虑活性，并且比丁螺环酮和地西epa具有更高的选择性。Tandospirone（1）目前正在作为一种选择性抗焦虑药进行临床评估。
• NOVEL COMPOUNDS
  申请人：GRAUERT Matthias

  公开号：US20130184248A1

  公开（公告）日：2013-07-18

  This invention relates to compounds of formula I their use as positive allosteric modulators of mGlu5 receptor activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of neurological and psychiatric disorders associated with glutamate dysfunction such as schizophrenia or cognitive decline such as dementia or cognitive impairment. A, B, Ar, R 1 , R 2 , R 3 have meanings given in the description.

  这项发明涉及到式I的化合物，它们作为mGlu5受体活性的正向变构调节剂的用途，含有这些化合物的药物组合物，以及将其用作治疗和/或预防与谷氨酸功能障碍相关的神经和精神疾病，如精神分裂症或认知功能下降，如痴呆症或认知障碍的药剂的方法。A、B、Ar、R1、R2、R3在描述中有给定的含义。
• Isoindolinyl-alkyl-piperazines
  申请人：Bristol-Myers Company

  公开号：US04585773A1

  公开（公告）日：1986-04-29

  The invention is generally concerned with isoindolinyl-alkylpiperazine compounds generally characterized by the formula ##STR1## wherein X is halogen or trifluoromethyl; n is an integer ranging from 2 to 5; Y is ##STR2## in which R.sub.1 is hydrogen, halogen, lower alkyl, lower alkoxy, trifluoromethyl, cyano; R.sub.2 is hydrogen, halogen, lower alkyl, lower alkoxy; and R.sub.3 is hydrogen, cyano. These compounds are useful as diuretic and/or antihypertensive agents.

  这项发明通常涉及isoindolinyl-烷基哌嗪化合物，一般以以下式子为特征：##STR1## 其中X是卤素或三氟甲基；n是一个从2到5的整数；Y是##STR2## 其中R.sub.1是氢、卤素、较低烷基、较低烷氧基、三氟甲基、氰基；R.sub.2是氢、卤素、较低烷基、较低烷氧基；R.sub.3是氢、氰基。这些化合物可用作利尿剂和/或降压药。