3,5-二甲基吡唑-1-甲酰氨 | 934-48-5

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3,5-二甲基吡唑-1-甲酰氨
• 中文别名: 3,5-二甲基吡唑-1-羰酰胺；3,5-二甲基-1H-吡唑-1-甲酰胺；1-氨基甲酰基-3,5-二甲基吡唑；3,5-二甲基吡唑-1-甲酰胺；3,5-二甲基-1H-吡唑-1-羰酰胺
• 英文名称: 3,5-dimethylpyrazole-1-carboxamide
• 英文别名: 3,5-dimethyl-1H-pyrazole-1-carboxamide；3,5-dimethyl-1-1H-pyrazolecarboxamide；3,5-dimethyl-1-carboxamidinepyrazole；1-carboxamide-3,5-dimethylpyrazole；1-carbamyl-3,5-dimethylpyrazole；3,5-dimethyl-pyrazole-1-carboxylic acid amide
• CAS: 934-48-5
• 化学式: C₆H₉N₃O
• mdl: MFCD00003126
• 分子量: 139.157
• InChiKey: AKRDSDDYNMVKCX-UHFFFAOYSA-N

物化性质

• 熔点：
  112-114 °C(lit.)
• 沸点：
  255.11°C (rough estimate)
• 密度：
  1.2081 (rough estimate)
• 溶解度：
  溶于甲醇
• 最大波长(λmax)：
  230nm(MeOH)(lit.)
• 稳定性/保质期：
  常温常压下稳定，避免与水分接触以防止氧化。

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  60.9
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• WGK Germany：
  3
• 海关编码：
  2933199090
• 安全说明：
  S24/25
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  请将容器密封保存，并存放在阴凉、干燥处。

SDS

Name:	3,5-Dimethylpyrazole-1-Carboxamide, 99% Material Safety Data Sheet
Synonym:	None known.
CAS:	934-48-5

Section 1 - Chemical Product MSDS Name: 3,5-Dimethylpyrazole-1-Carboxamide, 99% Material Safety Data Sheet
Synonym: None known.

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
934-48-5	3,5-Dimethylpyrazole-1-Carboxamide	99	213-283-2

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

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:

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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 agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

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SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 934-48-5: Personal Protective Equipment
Eyes:
Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Powder
Color: almost white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 112.00 - 114.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H9N3O
Molecular Weight: 139.16

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 934-48-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethylpyrazole-1-Carboxamide - 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material.

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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. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. 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# 934-48-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 934-48-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 934-48-5 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 9/02/1997 Revision #4 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,5-二甲基吡唑-1-甲酰氨 以 水 为溶剂， 反应 0.5h， 以62%的产率得到3,5-二甲基吡唑
  参考文献：
  名称：

  Ali, Sh. Shaukat; Ashraf, C. M.; Younas, M., Pakistan Journal of Scientific and Industrial Research, 1993, vol. 36, # 12, p. 502 - 510

  摘要：

  DOI：
• 作为产物：
  描述：

  5,7-Dimethyl-1-oxo-1H-pyrazolo<1,2-a><1,2,4>triazol-4-ium-3-olat 在 水 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以88%的产率得到3,5-二甲基吡唑-1-甲酰氨
  参考文献：
  名称：

  Boettcher, Andreas; Debaerdemaeker, Tony; Radziszewski, Juliusz G., Chemische Berichte, 1988, vol. 121, p. 895 - 908

  摘要：

  DOI：

文献信息

• Selective method for the preparation of isomeric<i>N</i>-alkyl and<i>N</i>-aryl-3(5)-amino-5(3)-hydroxy-1<i>H</i>-pyrazole-1-carboxamides
  作者：James T. Drummond、Graham Johnson

  DOI：10.1002/jhet.5570250416

  日期：1988.7

  As part of a program to develop novel mechanism based skeletal muscle relaxants we identified 5-amino-3-hydroxy-1H-pyrazole-1-carboxamide (1) as a potential structural lead. This highly functionalized pyrazole was prepared via a published procedure [1] (Scheme 1, R1 = R1 = H), which utilized 3,5-dimethyl-1H-pyrazole-1-carboxamide as an aminocarbonyl transfer reagent, to give with cyanoacethydrazide

  作为开发基于新型机制的骨骼肌松弛剂的程序的一部分，我们确定了5-amino-3-hydroxy-1 H -pyrazole-1-carboxamide（1）作为潜在的结构线索。通过公开的方法[1]（方案1，R 1 = R 1 = H）制备这种高度官能化的吡唑，该方法使用3,5-二甲基-1 H-吡唑-1-羧酰胺作为氨基羰基转移试剂，得到与氰基乙酰肼一起的氨基脲中间体6。碱催化的6环化反应得到初始的铅化合物。该反应方案扩展到合成另外的4-烷基-和4-芳基-5-氨基-3-羟基-1 H-吡唑-1-羧酰胺（表1）。
• Synthesis of silylated β-enaminones and applications to the synthesis of silyl heterocycles
  作者：Luis A Calvo、Ana M González-Nogal、Alfonso González-Ortega、M.Carmen Sañudo

  DOI：10.1016/s0040-4039(01)01966-9

  日期：2001.12

  Silyl β-enaminones have been synthesized by reductive cleavage of silylisoxazoles. These versatile synthons bearing the silyl group in different positions of the enamino ketonic system are of great interest in the construction of a variety of penta- and hexaheterocycles, which, in general, retain the silyl group attached at the ring or in a side chain.

  甲硅烷基β-烯胺酮已通过还原裂解甲硅烷基异恶唑而合成。这些在烯胺酮酮体系的不同位置带有甲硅烷基的通用合成子对于构建各种五-和六杂环通常具有很大的兴趣，这些五-和六-杂环通常保持连接在环或侧链上的甲硅烷基。
• 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。
• Zinc(II) complexes with heterocyclic ether, acid and amide. Crystal structure, spectral, thermal and antibacterial activity studies
  作者：Agnieszka Jabłońska-Wawrzycka、Patrycja Rogala、Grzegorz Czerwonka、Maciej Hodorowicz、Katarzyna Stadnicka

  DOI：10.1016/j.molstruc.2015.10.067

  日期：2016.2

  5-dimethylpyrazole (3,5-DMePz) and isocyanates formed were employed as new ligands. The IR and X-ray studies have confirmed a bidentate fashion of coordination of the 2,3-pydcH and monodentate fashion of coordination of the 1-ExMe-2-MeIm and 3,5-DMePz to the Zn(II) ions. The crystal packing of Zn(II) complexes are stabilized by intermolecular classical hydrogen bonds of O–H⋯O and N–H⋯O types. The most

  摘要 锌盐与杂环醚（1-乙氧基甲基-2-甲基咪唑（1-ExMe-2-MeIm））、酸（吡啶-2,3-二羧酸（2,3-pydcH2））和酰胺（3 ,5-二甲基吡唑-1-甲酰胺 (3,5-DMePzCONH2)) 产生了三种新的锌配合物，公式为 [Zn(1-ExMe-2-MeIm)2Cl2] 1, fac-[Zn(H2O)6][Zn( 2,3-pydcH)3]2 2 和[Zn(3,5-DMePz)2(NCO)2] 3. 1和3的配合物与四面体四配位，作为配位多面体。然而，化合物 2 形成八面体阳离子 - 阴离子配合物。通过从配体中去除羧酰胺基团，然后将形成的 3,5-二甲基吡唑 (3,5-DMePz) 和异氰酸酯用作新的配体来制备配合物 3。IR 和 X 射线研究证实了 2,3-pydcH 的双齿配位方式和 1-ExMe-2-MeIm 和 3 的单齿配位方式，5-DMePz 到 Zn(II)
• Antiviral agent
  申请人：——

  公开号：US20040229909A1

  公开（公告）日：2004-11-18

  The present invention provides an integrase inhibitor. The inventors have have found the following compound of formula (I) possessing an integrase inhibitory activity. 1 (wherein, R C and R D taken together with the neighboring carbon atoms form a ring which may be a condensed ring, Y is hydroxy, mercapto or amino; Z is O, S or NH; R A is a group shown by 2 (wherein, C ring is N-containing aromatic heterocycle) or the like)

  本发明提供了一种整合酶抑制剂。发明人发现以下化合物具有整合酶抑制活性，其化学式为(I)。其中，RC和RD与相邻的碳原子一起形成一个环，该环可以是一个缩合环，Y是羟基，巯基或氨基; Z是O，S或NH; RA是由2所示的基团（其中，C环是含N的芳香杂环）或类似基团。

表征谱图