2-(3,5-二甲基-吡唑-4-基)苯甲酸 | 321309-43-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-(3,5-二甲基-吡唑-4-基)苯甲酸
• 英文名称: 2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
• CAS: 321309-43-7
• 化学式: C₁₂H₁₂N₂O₂
• mdl: MFCD02682016
• 分子量: 216.239
• InChiKey: JNHKHFADRGJMJS-UHFFFAOYSA-N

物化性质

• 熔点：
  256 °C
• 沸点：
  391.2±30.0 °C(Predicted)
• 密度：
  1.262±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  66
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933199090
• 安全说明：
  S26,S37/39
• 储存条件：
  储存条件：2-8°C，避光，惰性气体环境中。

SDS

Name:	2-(3 5-Dimethyl-1H-pyrazol-4-yl)benzoic acid 97% Material Safety Data Sheet
Synonym:
CAS:	321309-43-7

Section 1 - Chemical Product MSDS Name:2-(3 5-Dimethyl-1H-pyrazol-4-yl)benzoic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
321309-43-7	2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoi	97%	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# 321309-43-7: 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: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 253.1 - 253.9 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: C12H12N2O2
Molecular Weight: 216.24

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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, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 321309-43-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid - 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# 321309-43-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 321309-43-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 321309-43-7 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-(3,5-二甲基-吡唑-4-基)苯甲酸 在 盐酸 、 1,2-二氯乙烷 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 4.0h， 生成 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1-((5-methylthiazol-2-yl)amino)-1-oxopropan-2-yl)benzamide
  参考文献：
  名称：

  Cell-Based Selection Expands the Utility of DNA-Encoded Small-Molecule Library Technology to Cell Surface Drug Targets: Identification of Novel Antagonists of the NK3 Tachykinin Receptor

  摘要：

  DNA-encoded small-molecule library technology has recently emerged as a new paradigm for identifying ligands against drug targets. To date, this technology has been used with soluble protein targets that are produced and used in a purified state. Here, we describe a cell-based method for identifying small-molecule ligands from DNA-encoded libraries against integral membrane protein targets. We use this method to identify novel, potent, and specific inhibitors of NK3, a member of the tachykinin family of G-protein coupled receptors (GPCRs). The method is simple and broadly applicable to other GPCRs and integral membrane proteins. We have extended the application of DNA-encoded library technology to membrane-associated targets and demonstrate the feasibility of selecting DNA-tagged, small-molecule ligands from complex combinatorial libraries against targets in a heterogeneous milieu, such as the surface of a cell.

  DOI：

  10.1021/acscombsci.5b00124
• 作为产物：
  描述：

  3-(2-羧基苯基)戊烷-2,4-二酮 在 乙醇 、 一水合肼 作用下， 生成 2-(3,5-二甲基-吡唑-4-基)苯甲酸
  参考文献：
  名称：

  Hughes et al., Journal and Proceedings - Royal Society of New South Wales, 1937, vol. 71, p. 419

  摘要：

  DOI：

文献信息

• Identification of <i>ortho</i>-Substituted Benzoic Acid/Ester Derivatives via the Gas-Phase Neighboring Group Participation Effect in (+)-ESI High Resolution Mass Spectrometry
  作者：William D. Blincoe、Agustina Rodriguez-Granillo、Josep Saurí、Nicholas A. Pierson、Leo A. Joyce、Ian Mangion、Huaming Sheng

  DOI：10.1007/s13361-017-1884-8

  日期：2018.4.1

  (DFT), and ion mobility spectrometry-mass spectrometry (IMS-MS) studies. Significant water/alcohol loss was also observed for 1-substituted 1, 2, 3-triazoles but not for the isomeric 2-substituted 1, 2, 3-triazole analogs. IMS-MS, NMR, and DFT studies were conducted to show that the preferred orientation of the 2-substituted triazole rotamer was away from the electrophilic center of the reaction, whereas

  苯甲酸/酯/酰胺衍生物是药物化合物中的常见部分，并且通过传统的串联质谱分析对位置异构体鉴定提出了挑战。提出了一种利用气相邻近基团参与（NGP）效应以高分辨率质谱（HRMS 1）区分邻位取代的苯甲酸/酯衍生物的方法。对于邻位取代的亲核基团，观察到明显的水/醇损失（在MS 1光谱中> 30％的丰度）；这些片段的峰对于相应的对位和元不可见-取代的类似物。实验还扩展到了suvorexant（Belsomra）合成中的两种中间体的分析，并通过核磁共振（NMR），密度泛函理论（DFT）和离子迁移谱-质谱（IMS-MS）研究进行了其他分析。 。对于1-取代的1、2、3-三唑，还观察到明显的水/醇损失，但对于异构的2-取代的1、2、3-三唑类似物没有观察到。进行IMS-MS，NMR和DFT研究以表明2-取代的三唑旋转异构体的优选取向远离反应的亲电子中心，而1-取代的三唑的取向紧邻该中心。确定NGP产物的丰
• HETEROARYL DERIVATIVES AS PROTEIN KINASE INHIBITORS
  申请人：Honold Konrad

  公开号：US20090318428A1

  公开（公告）日：2009-12-24

  Objects of the present invention are the compounds of formula I their pharmaceutically acceptable salts, enantiomeric forms, diastereoisomers and racemates, the preparation of the above-mentioned compounds, medicaments containing them and their manufacture, as well as the use of the above-mentioned compounds in the control or prevention of illnesses such as cancer.

  本发明的对象是公式I的化合物及其药学上可接受的盐、对映体形式、非对映异构体和外消旋体，上述化合物的制备，含有它们的药物以及它们的制造，以及上述化合物在控制或预防癌症等疾病方面的使用。
• ARYL CARBOXAMIDE DERIVATIVES AS TTX-S BLOCKERS
  申请人：Yamagishi Tatsuya

  公开号：US20120232052A1

  公开（公告）日：2012-09-13

  The present invention relates to aryl carboxamide derivatives of formula (I), wherein Ar 1 is phenyl; Ar 2 is aryl; n is 1-4; X is —O—, —S—, —SO— or —SO 2 —, a prodrug thereof or a pharmaceutically acceptable salt thereof, which have blocking activities of voltage gated sodium channels as the TTX-S channels, and which are useful in the treatment or prevention of such disorders and diseases as pain in which voltage gated sodium channels are involved. The invention also relates to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases as pain in which voltage gated sodium channels are involved.

  本发明涉及公式（I）的芳基羧酰胺衍生物，其中Ar1是苯基；Ar2是芳基；n为1-4；X为—O—、—S—、—SO—或—SO2—，其前体药物或其药学上可接受的盐，具有阻断电压门控钠通道如TTX-S通道的活性，并在治疗或预防涉及电压门控钠通道的疾病和疾病，如疼痛方面中有用。本发明还涉及包含这些化合物的制药组合物以及这些化合物和组合物在预防或治疗涉及电压门控钠通道的疾病和疾病，如疼痛方面的使用。
• A Hydrogen‐Bonded yet Hydrophobic Porous Molecular Crystal for Molecular‐Sieving‐like Separation of Butane and Isobutane
  作者：Zi‐Ming Ye、Xue‐Wen Zhang、Pei‐Qin Liao、Yi Xie、Yan‐Tong Xu、Xue‐Feng Zhang、Chao Wang、De‐Xuan Liu、Ning‐Yu Huang、Ze‐Hao Qiu、Dong‐Dong Zhou、Chun‐Ting He、Jie‐Peng Zhang

  DOI：10.1002/anie.202011300

  日期：2020.12.14

  Porous molecular crystals sustained by hydrogen bonds and/or weaker connections are an intriguing type of adsorbents, but they rarely demonstrate efficient adsorptive separation because of poor structural robustness and tailorability. Herein, we report a porous molecular crystal based on hydrogen‐bonded cyclic dinuclear AgI complex, which exhibits exceptional hydrophobicity with a water contact angle

  由氢键和/或较弱的连接维持的多孔分子晶体是一种吸引人的吸附剂，但由于结构坚固性和可调节性差，它们很少表现出有效的吸附分离。在这里，我们报道了一种基于氢键合的环状双核Ag I的多孔分子晶体络合物，具有出色的疏水性，与水的接触角为134°，并且在pH 2-13的水中具有很高的化学稳定性。看似刚性的吸附剂显示出开孔或无孔至多孔型丁烷吸附等温线，并完全排除了异丁烷，表明可能存在分子筛。定量柱突破实验显示，异丁烷的轻微共吸附，实验丁烷/异丁烷的选择性为23，与异丁烷相比，异丁烷的纯化效率更高。原位粉末/单晶X射线衍射和计算模拟表明，微小的客体诱导的结构转变起着至关重要的作用。
• Host-guest metal organic framework systems
  申请人：COMMONWEALTH SCIENTIFIC AND INDUSTRIAL RESEARCH ORGANISATION

  公开号：US10947321B2

  公开（公告）日：2021-03-16

  A method for producing Metal Organic Framework (MOF) having a framework that encapsulates a bio-molecule, the method comprising combining in a solution the bio-molecule and MOF precursors, wherein the bio-molecule promotes formation of the encapsulating framework. The method stems from a surprising effect that a bio-molecule can promote or trigger the formation of MOF when combined together in a solution with MOF precursors. That is, it has now been found that a bio-molecule can effectively act as a seed around which the framework forms, with the resulting framework encapsulating the bio-molecule.

  一种生产具有封装生物分子框架的金属有机框架（MOF）的方法，该方法包括在溶液中结合生物分子和 MOF 前体，其中生物分子促进封装框架的形成。该方法源于一个令人惊讶的结果，即生物分子在溶液中与 MOF 前体结合在一起时，可以促进或触发 MOF 的形成。也就是说，现在已经发现，生物分子可以有效地充当种子，在其周围形成框架，由此产生的框架将生物分子包裹起来。