2-(4-异丁基苯基)丙酰肼 | 127222-69-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 2-(4-异丁基苯基)丙酰肼
• 中文别名: 2-(4-异丁基苯基)丙肼
• 英文名称: ibuprofen hydrazide
• 英文别名: 2-(4-isobutylphenyl)propanehydrazide；2-(4-isobutylphenyl)propionic acid hydrazide；2-[4-(2-methylpropyl)phenyl]propanehydrazide；2-(4-isobutylphenyl)propanohydrazide
• CAS: 127222-69-9
• 化学式: C₁₃H₂₀N₂O
• mdl: MFCD00711879
• 分子量: 220.315
• InChiKey: JVDPFQDYGHWBBX-UHFFFAOYSA-N

物化性质

• 熔点：
  76 °C
• 沸点：
  395.8±21.0 °C(Predicted)
• 密度：
  1.023±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 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：
  2928000090
• 储存条件：
  室温

SDS

Name:	2-(4-Isobutylphenyl)propanohydrazide 95+% Material Safety Data Sheet
Synonym:	2-[4-(Isobutyl)phenyl]propionyl hydrazid
CAS:	127222-69-9

Section 1 - Chemical Product MSDS Name:2-(4-Isobutylphenyl)propanohydrazide 95+% Material Safety Data Sheet
Synonym:2-[4-(Isobutyl)phenyl]propionyl hydrazid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
127222-69-9	2-(4-Isobutylphenyl)propanohydrazide	95+%	unlisted

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.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. 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.
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:
Vacuum or sweep up material and place into a suitable disposal 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.

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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# 127222-69-9: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 70 - 72 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: C13H20N2O
Molecular Weight: 220

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 127222-69-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(4-Isobutylphenyl)propanohydrazide - 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: 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# 127222-69-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 127222-69-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 127222-69-9 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-异丁基苯基)丙酰肼 在 potassium hydroxide 作用下， 生成 5-[1-(4-isobutylphenyl)ethyl]-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-1,3,4-oxadiazole-2(3H)-thione
  参考文献：
  名称：

  1,3,4-恶二唑-2(3 H)-硫酮支架的一些新型曼尼希碱的合成、抗炎活性和分子对接研究

  摘要：

  合成了一系列基于布洛芬和水杨酸的新型 3,5-二取代-1,3,4-恶二唑-2(3H)-硫酮衍生物，并被评估为潜在的抗炎剂。在使用 IR、1H 核磁共振 (NMR)、13C NMR 和元素分析进行​​结构鉴定研究后，标题化合物通过环加氧酶 (COX)-1 和 COX-2 抑制试验与脂多糖 (LPS) 诱导的硝酸一起进行测试。氧化物和前列腺素产生预防实验。结果表明，与参考分子的活性相比，大多数化合物在防止 LPS 诱导的 NO 产生和 COX-1 活性方面​​表现出优异或相当的活性。此外，还进行了对接研究以揭示与 COX 酶的可能相互作用。

  DOI：

  10.1002/ardp.202000061
• 作为产物：
  描述：

  布洛芬 在 氯化亚砜 、 hydrazine hydrate 作用下， 以 乙醇 为溶剂， 反应 20.0h， 生成 2-(4-异丁基苯基)丙酰肼
  参考文献：
  名称：

  2-(4-异丁基苯基)丙酸的新型1,3-噻唑烷-4-酮衍生物的合成及生物学评价

  摘要：

  2-（4-异丁基苯基）丙酸（布洛芬）的新噻唑烷-4-一衍生物已被合成为潜在的抗炎药。使用光谱方法（FR-IR、1H-NMR、13C-NMR、MS）证明了新化合物的结构。根据总抗氧化活性、DPPH 和 ABTS 自由基清除试验评估合成化合物的体外抗氧化潜力。活性氧 (ROS) 和自由基被认为与许多病理事件有关，例如糖尿病、神经退行性疾病、癌症、感染以及最近的炎症。众所周知，自由基的过度产生可能通过上调参与促炎细胞因子和粘附分子产生的基因来启动和放大炎症过程。布洛芬 3a-l 的酰基腙通过环化为相应的 thiazolidine-4-ones 4a-n 的化学调节导致抗氧化潜力增加，因为所有 thiazolidine-4-ones 比它们的母体酰基腙和布洛芬更具活性。活性最强的化合物是 thiazolidine-4-ones 4e, m，它显示出最高的 DPPH 自由基清除能力，其活性与维生素 E

  DOI：

  10.3390/molecules190915005

文献信息

• Design & synthesis of 2-(substituted aryloxy)-5-(substituted benzylidene)-3-phenyl-2,5-dihydro-1H-[1,2,4] triazin-6-one as potential anticonvulsant agents
  作者：Darpan Kaushik、Suroor Ahmad Khan、Gita Chawla

  DOI：10.1016/j.ejmech.2010.05.051

  日期：2010.9

  A series of 2-(substituted aryloxy)-5-(substituted benzylidene)-3-phenyl-2,5-dihydro-1H-[1,2,4] triazin-6-one were designed & synthesized using appropriate synthetic route keeping in view the structural requirement of pharmacophore and evaluated for anticonvulsant activity and CNS activities. After intraperitoneal injection to mice, some synthesized derivatives were examined in the maximal electroshock

  设计并合成了一系列2-（取代的芳氧基）-5-（取代的亚苄基）-3-苯基-2,5-二氢-1 H- [1,2,4]三嗪-6-一。考虑到药效团的结构要求，并评估其抗惊厥活性和CNS活性。腹膜内注射给小鼠后，在最大的电击惊厥（MES）和皮下戊四氮（scPTZ）诱发的惊厥和神经毒性筛查中检查了一些合成的衍生物。还对那些发现有力的人进行了行为障碍和抑郁活动的评估。在测试的化合物中，两种动物模型中的5 eIX在剂量水平为30 mg / kg时均显示出对癫痫发作的保护作用，而5 bII和5 cII在相同剂量水平下显示出对scPTZ模型的保护作用。与临床有效药物相比，某些标题化合物的中枢神经系统抑制作用和神经毒性较小。
• PHTHALIMIDE DERIVATIVES OF NON-STEROIDAL ANTI-INFLAMMATORY COMPOUNDS AND/OR TNF-ALPHA MODULATORS, METHOD FOR PRODUCING SAME, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME AND USES THEREOF FOR THE TREATMENT OF INFLAMMATORY DISEASES
  申请人：dos Santos Jean Leandro

  公开号：US20120115817A1

  公开（公告）日：2012-05-10

  The present invention relates to phthalimide derivatives of non-steroidal and/or TNF-α modulating anti-inflammatory compounds as well as the process of obtaining the so-called derivatives, pharmaceutical compositions containing such derivatives and their uses, including use in the treatment of inflammatory diseases, especially those related to chronic inflammatory processes, such as rheumatoid arthritis and intestinal inflammatory diseases (for instance, Chron's disease) and the use of the referred to pharmaceutical compositions as antipyretic, analgesic and platelet antiaggregating medications.

  本发明涉及非甾体和/或调节肿瘤坏死因子-α（TNF-α）的抗炎化合物的酞酰亚胺衍生物，以及获得所述衍生物的方法、包含该衍生物的药物组合物及其用途，包括用于治疗炎症疾病，尤其是与慢性炎症过程相关的疾病，例如类风湿性关节炎和肠道炎症疾病（例如，克罗恩病），以及将所述药物组合物用作退热剂、镇痛剂和抗血小板聚集药物的使用。
• Synthesis and Biological Evaluation of New Ibuprofen‐1,3,4‐oxadiazole‐1,2,3‐triazole Hybrids
  作者：Parsharamulu Rayam、Naveen Polkam、Bhaskar Kummari、Venkanna Banothu、Durgaiah Gandamalla、Narsimha Reddy Yellu、Jaya Shree Anireddy

  DOI：10.1002/jhet.3409

  日期：2019.1

  A new hybrid polydentate template comprising distinctive pharmacophoric groups, namely, ibuprofen, 1,3,4‐oxadiazole, and 1,2,3‐triazole linked through a thioether bridge was achieved by one‐pot synthesis by exploring multicomponent Cu‐catalyzed “click chemistry” approach. The target structures were characterized by NMR, IR, and LC‐Mass. The X‐ray analysis of 2‐(1‐(4‐isobutylphenyl)ethyl)‐5‐(((1‐(3‐nitrophenyl)‐1H‐1

  通过锅法合成，通过探索多组分铜催化的“点击”，获得了一个新的杂化多齿模板，该模板包含独特的药效基团，即布洛芬，1,3,4-恶二唑和1,2,3-三唑通过硫醚桥连接化学”方法。目标结构通过NMR，IR和LC-Mass表征。的2- X射线分析（1-（4-异丁基苯基）乙基）-5 - （（（1-（3-硝基苯基）-1- ħ 1,2,3-三唑-4-基）甲基）硫基）-1,3,4-恶二唑（8a）确认了指定的结构。的体外抗细菌和这些化合物的抗癌活性表明，2-（1-（4-异丁基苯基）乙基）-5 - （（（1-苯基-1- ħ 1,2,3-三唑-4-基）甲基）thio）-1,3,4-恶二唑（8b）对革兰氏阴性菌株（大肠杆菌和铜绿假单胞菌）和2-（（（（1-（2,4-二甲基苯基）-1 H -1,2,3-三唑-4-4-基）甲基] ）硫基）-5-（1-（4-异丁基苯基）乙基）-1,3,4-恶二唑（8e）对HeLa和MCF-7细胞系显示出抗癌活性，IC
• Synthesis and evaluation of anti-inflammatory and analgesic activity of 3-[(5-substituted-1,3,4-oxadiazol-2-yl-thio)acetyl]-2H-chromen-2-ones
  作者：Nista Ingale、Veeresh Maddi、Mahesh Palkar、Pradeepkumar Ronad、Shivalingrao Mamledesai、A. H. M. Vishwanathswamy、Darbhamulla Satyanarayana

  DOI：10.1007/s00044-010-9494-z

  日期：2012.1

  physicochemical, elemental analysis, and spectral data. The title compounds were screened for in vivo acute anti-inflammatory and analgesic activities at a dose of 200 mg/kg bw. Among the series, four compounds 7c, 7e, 7f, and 7h were found to possess a significant anti-inflammatory and analgesic activity profile. In addition, these compounds were also found to possess a less degree of ulcerogenic potential

  通过适当取代基之间的缩合反应合成了一系列新的3-[（5-取代-1,3,4-恶二唑-2-基-硫基）乙酰基] -2H-铬-2--2-酮（7a – i）。来自多种现有NSAID的5-取代的1,3,4-恶二唑基-2-硫酮（4a – i）和3-（2-溴乙酰基）-2H-铬-2--2-酮（6）在存在下回流下乙醇钠。根据理化，元素分析和光谱数据确定了合成化合物的结构。以200mg / kg体重的剂量筛选标题化合物的体内急性抗炎和镇痛活性。在该系列中，四种化合物7c，7e，7f发现7h和7h具有明显的抗炎和镇痛活性。另外，与标准的NSAID相比，还发现这些化合物具有较小程度的致溃疡潜力。
• Novel hybrid-pyrrole derivatives: their synthesis, antitubercular evaluation and docking studies
  作者：Rikta Saha、Md Mumtaz Alam、Mymoona Akhter

  DOI：10.1039/c4ra14440f

  日期：——

  Hybridization of the molecular fragments proved to be beneficial as revealed by the biological activity of the synthesized compounds.

  分子片段的杂交证明是有益的，这是通过合成化合物的生物活性所显示的。