5-甲基-1-苯基-吡唑-4-羰酰氯 | 205113-77-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-甲基-1-苯基-吡唑-4-羰酰氯
• 英文名称: 5-methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride
• 英文别名: 5-Methyl-1-phenyl-1H-pyrazol-4-carbonylchlorid；5-methyl-1-phenylpyrazole-4-carbonyl chloride
• CAS: 205113-77-5
• 化学式: C₁₁H₉ClN₂O
• mdl: MFCD02677692
• 分子量: 220.658
• InChiKey: VWZLNKSEPOXZKV-UHFFFAOYSA-N

物化性质

• 熔点：
  147 °C
• 沸点：
  333.4±22.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45,S6
• 危险类别码：
  R34
• 海关编码：
  2933199090
• 危险品运输编号：
  UN 3261

SDS

Name:	5-Methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	205113-77-5

Section 1 - Chemical Product MSDS Name:5-Methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
205113-77-5	5-Methyl-1-phenyl-1H-pyrazole-4-carbon	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.Air sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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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. Wash mouth out with water.
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.

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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 foam, dry chemical, or carbon dioxide.

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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:
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. Store under nitrogen.

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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# 205113-77-5: 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: 148 - 150 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: C11H9ClN2O
Molecular Weight: 221

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, moisture, exposure to air, contact with water.
Incompatibilities with Other Materials:
Bases, alcohols, amines, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, ammonia.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 205113-77-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride - 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
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 6 Keep under ... (inert gas to be specified by the
manufacturer).
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# 205113-77-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 205113-77-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 205113-77-5 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：

  5-甲基-1-苯基-吡唑-4-羰酰氯 在 N-溴代丁二酰亚胺(NBS) 、 三氯化铝 、 硫代乙酰胺 作用下， 以 四氯化碳 、 乙醇 、 二甲基亚砜 为溶剂， 反应 15.0h， 生成 4-(4-Methylphenyl)-1-phenylthieno[3,4-c]pyrazole
  参考文献：
  名称：

  1 H-噻吩并[3,4- c ]吡唑，噻吩并[3,4- b ]呋喃，硒代[3,4- b ]呋喃和吡咯并[3,4- d ]噻唑的合成

  摘要：

  从现成的芳基2-甲基-5-苯基-3-呋喃酮，5-甲基-1 H -1-苯基吡唑-4-基酮和4-甲基-2-苯基-5-噻唑基甲醛开始2-苯基-4-芳基噻吩并[3,4 - b ]呋喃，2-苯基-4-（对甲氧基苯基）硒代苯并[3,4- b ]呋喃，4-芳基-1 H-- 1-苯基噻吩并[3 ，4- ç ]吡唑和5-苄基-2-苯基吡咯并[3,4- d以高收率制备噻唑]。

  DOI：

  10.1002/jhet.5570350114
• 作为产物：
  描述：

  5-甲基-1-苯基-1H-吡唑-4-羧酸 在 五氯化磷 作用下， 以 乙醚 为溶剂， 生成 5-甲基-1-苯基-吡唑-4-羰酰氯
  参考文献：
  名称：

  使用片段连接和 CRISPR 干扰对结核分枝杆菌磷酸泛酸腺苷酸转移酶进行化学验证**

  摘要：

  片段筛选产生了三个系列的结核分枝杆菌磷酸泛酰腺苷酸转移酶 ( Mtb PPAT) 配体，它们与活性位点内的不同区域结合。这为片段连接提供了一个独特的机会，可用于设计更高亲和力的配体，并使用 CRISPR 干扰显示出具有靶向抗分枝杆菌活性。

  DOI：

  10.1002/anie.202300221

文献信息

• Efficient assembly of mono- and bis(1,2,4-oxadiazol-3-yl)furoxan scaffolds via tandem reactions of furoxanylamidoximes
  作者：Leonid L. Fershtat、Ivan V. Ananyev、Nina N. Makhova

  DOI：10.1039/c5ra07295f

  日期：——

  effective one-pot protocol for the synthesis of new types of heterocyclic systems incorporating mono- and bis(1,2,4-oxadiazol-3-yl)furoxan cores based on the tandem heterocyclization of furoxanylamidoximes with various aliphatic, aromatic, and heterocyclic carboxylic acid chlorides under very mild conditions (Cs2CO3, MeCN, 20 °C) has been developed. In addition, a solvent-free approach for the (1,2,4-oxadiazol-3-yl)furoxan

  一种通用，简便，高效的一锅操作规程，用于基于呋喃西酰胺基肟与各种脂肪族化合物的串联杂环化反应，合成掺入单和双（1,2,4-恶二唑-3-基）呋喃核的新型杂环系统，已经开发了在非常温和的条件下（Cs 2 CO 3，MeCN，20°C）的芳族和杂环羧酸氯化物。此外，已经实现了一种无溶剂的方法，该方法用于通过呋喃酰胺基肟与Sc（OTf）3催化的原甲酸三甲酯反应合成（1,2,4-恶二唑-3-基）呋喃。步骤经济和作用范围的优势使这些反应成为组装具有通用化学和生物医学兴趣的杂环支架的强大工具。
• [EN] INHIBITORS OF POLYNUCLEOTIDE REPEAT-ASSOCIATED RNA FOCI AND USES THEREOF<br/>[FR] INHIBITEURS D'AGRÉGATS D'ARN ASSOCIÉS À LA RÉPÉTITION DE POLYNUCLÉOTIDES ET LEURS UTILISATIONS
  申请人：VALORISATION RECH

  公开号：WO2015042685A1

  公开（公告）日：2015-04-02

  Compounds which inhibit the formation and/or accumulation of RNA foci, such as those due to polynucleotide repeats (e.g., trinucleotide repeats) are described herein. Also described herein are uses of such compounds, such as for the inhibition of the formation and accumulation such RNA foci, as well as for the treatment of polynucleotide repeat disorders (e.g., trinucleotide repeat disorders), such as myotonic dystrophy (e.g., DM1). Such compounds include compounds of formula 1, 1a, 1b, 2, 2a and (3) described herein.

  本文描述了抑制RNA斑点的形成和/或积累的化合物，例如由于多核苷酸重复（例如三核苷酸重复）而产生的斑点。本文还描述了这些化合物的用途，例如用于抑制这种RNA斑点的形成和积累，以及用于治疗多核苷酸重复疾病（例如三核苷酸重复疾病），如肌萎缩性肌无力（例如DM1）。这些化合物包括本文描述的1、1a、1b、2、2a和（3）式的化合物。
• [EN] ARYL-SUBSTITUTED PYRAZOLE-AMIDE COMPOUNDS USEFUL AS KINASE INHIBITORS<br/>[FR] COMPOSES DE PYRAZOLE-AMIDE SUBSTITUES PAR ARYLE UTILISES COMME INHIBITEURS DE LA KINASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2004099156A1

  公开（公告）日：2004-11-18

  The present invention relates to compounds having the formula (I), and pharmaceutically-acceptable salts, prodrugs, solvates, isomers, and/or hydrates thereof, wherein Q is an optionally-substituted phenyl, pyridyl, pyridazinyl, pyrimidinyl, or pyrazinyl ring; R2 is alkyl or an amino group as defined herein; and Z is optionally-substituted oxadiazolyl or -C(=O)NR6, wherein R6 is lower alkyl or cyclopropyl. The compounds are surprisingly advantageous in preparing medicaments for treating p38 kinase related conditions and/or in preparing medicaments for use in treating inflammatory disorders or conditions in a patient.

  本发明涉及具有式（I）的化合物及其药学上可接受的盐、前药、溶剂化物、异构体和/或水合物，其中Q为可选择取代的苯基、吡啶基、吡嗪基、嘧啶基或吡嗪啉基环；R2为在此定义的烷基或氨基团；Z为可选择取代的噁二唑基或-C（=O）NR6，其中R6为较低的烷基或环丙基。这些化合物在制备用于治疗p38激酶相关疾病和/或制备用于治疗患者的炎症性疾病或病症的药物方面具有惊人的优势。
• Aryl-substituted pyrazole-amide compounds useful as kinase inhibitors
  申请人：Dyckman J. Alaric

  公开号：US20050159424A1

  公开（公告）日：2005-07-21

  The present invention relates to compounds having the formula, and pharmaceutically-acceptable salts, prodrugs, solvates, isomers, and/or hydrates thereof, wherein Q is an optionally-substituted phenyl, pyridyl, pyridazinyl, pyrimidinyl, or pyrazinyl ring; R 2 is alkyl or an amino group as defined herein; and Z is optionally-substituted oxadiazolyl or —C(═O)NR 6 , wherein R 6 is lower alkyl or cyclopropyl. The compounds are surprisingly advantageous in preparing pharmaceutical compositions for treating p38 kinase related conditions and/or in methods of treating conditions associated with the activity of p38 kinase in a patient.

  本发明涉及具有下列式的化合物，以及其药学上可接受的盐、前药、溶剂化合物、异构体和/或水合物，其中Q是可选择取代的苯基、吡啶基、吡嗪基、嘧啶基或吡嗪啉基环；R2是如下所定义的烷基或氨基；Z是可选择取代的噁二唑基或—C(═O)NR6，其中R6是低烷基或环丙基。这些化合物在制备用于治疗与p38激酶相关的病症的药物组合物方面具有惊人的优势，或者在治疗患者p38激酶活性相关病症的方法中具有惊人的优势。
• ARYL-SUBSTITUTED PYRAZOLE-AMIDE COMPOUNDS USEFUL AS KINASE INHIBITORS
  申请人：Dyckman Alaric J.

  公开号：US20100016320A1

  公开（公告）日：2010-01-21

  The present invention relates to compounds having the formula, and pharmaceutically-acceptable salts, prodrugs, solvates, isomers, and/or hydrates thereof, wherein Q is an optionally-substituted phenyl, pyridyl, pyridazinyl, pyrimidinyl, or pyrazinyl ring; R 2 is alkyl or an amino group as defined herein; and Z is optionally-substituted oxadiazolyl or —C(═O)NR 6 , wherein R 6 is lower alkyl or cyclopropyl. The compounds are surprisingly advantageous in preparing pharmaceutical compositions for treating p38 kinase related conditions and/or in methods of treating conditions associated with the activity of p38 kinase in a patient.

  本发明涉及具有以下式的化合物，以及其药学上可接受的盐、前药、溶剂化物、异构体和/或水合物，其中Q为可选择取代的苯基、吡啶基、吡嗪基、嘧啶基或吡嗪啉基环；R2为定义如下的烷基或氨基基团；Z为可选择取代的噁二唑基或—C(═O)NR6，其中R6为低烷基或环丙基。这些化合物在制备用于治疗与p38激酶相关的疾病的药物组合物和/或治疗患者与p38激酶活性相关的疾病的方法中具有惊人的优势。