1-甲基-5-苯基-1H-吡唑-4-羧酸 | 105994-75-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-甲基-5-苯基-1H-吡唑-4-羧酸
• 中文别名: 1-甲基-5-苯基-1H-吡唑-4-甲酸
• 英文名称: 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
• 英文别名: 1-methyl-5-phenylpyrazole-4-carboxylic acid
• CAS: 105994-75-0
• 化学式: C₁₁H₁₀N₂O₂
• mdl: MFCD04038957
• 分子量: 202.213
• InChiKey: MXGOKNNGBUOAGF-UHFFFAOYSA-N

物化性质

• 熔点：
  215-216

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 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：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

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：
  2933199090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	1-Methyl-5-phenyl-1h-pyrazole-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	105994-75-0

Section 1 - Chemical Product MSDS Name:1-Methyl-5-phenyl-1h-pyrazole-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
105994-75-0	1-Methyl-5-phenyl-1H-pyrazole-4-carbox	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. Immediately 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 105994-75-0: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 215 - 216 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: C11H10N2O2
Molecular Weight: 202.21

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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: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 105994-75-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic 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# 105994-75-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 105994-75-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 105994-75-0 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：

  1-甲基-5-苯基-1H-吡唑-4-羧酸 在 氯化亚砜 作用下， 反应 24.0h， 生成 1-Methyl-5-phenyl-1H-pyrazole-4-carbonyl chloride
  参考文献：
  名称：

  Kano, Kunio; Scarpetti, David; Warner, John C., Canadian Journal of Chemistry, 1986, vol. 64, p. 2211 - 2219

  摘要：

  DOI：
• 作为产物：
  描述：

  alpha-(甲基氨基)-苯乙酸 在 sodium hydroxide 、 正丁基锂 、 溴 、 乙酸酐 作用下， 以 二苯醚 、 氯仿 、 xylene 为溶剂， 反应 29.0h， 生成 1-甲基-5-苯基-1H-吡唑-4-羧酸
  参考文献：
  名称：

  Kano, Kunio; Scarpetti, David; Warner, John C., Canadian Journal of Chemistry, 1986, vol. 64, p. 2211 - 2219

  摘要：

  DOI：

文献信息

• SUBSTITUTED 7-AZABICYCLES AND THEIR USE AS OREXIN RECEPTOR MODULATORS
  申请人：COATE Heather R.

  公开号：US20160046640A1

  公开（公告）日：2016-02-18

  The present invention is directed to compounds of Formula I: wherein ring A is phenyl, naphihalenyl, pyridyl, quinolinyl, isoquinolinyl, imidazopyridyl, furanyi, tlisazolyl, isoxazolvl, pyrazolyl, imidazothiazolyi, benzimidazolyl, or indazolyi; R 1 is H, alky], aikoxy, hydroxyalkylene, OH, halo, phenyl, triazolyl, oxazolyl, isoxazofyl, pyridyl, pyrimidinyl, pyrazinyl, pyridazmyl, piperazinyl, pyrazolyl, oxadiazolvl, pyrrolidinyl, thiophenyi, morpholinyl, or dialkyiamino; R 2 is H, alkyl, aikoxy, hydroxyalkylene, or halo; Z is NH, N-alkyl, or O; R 5 is pyridyl, pyrimidinyl, pyrazinyl, pyridazmyl, qumazolinyi, quinoxalinyl, pyrazolyl, benzoxazolyl, imidazopyrazinyl, triazolopyrazinyl, optionally substituted with a one or two substituents independently selected from the group consisting of alkyl, aikoxy, or halo; and n is 0 or 1, Methods of making the compounds of Formula 1 are also described. The invention also relates to pharmaceutical compositions comprising compounds of Formula I. Methods of using the compounds of the invention are also within the scope of the invention.

  本发明涉及式I的化合物：其中环A为苯基、萘基、吡啶基、喹啉基、异喹啉基、咪唑吡啉基、呋喃基、噻唑基、异噁唑基、吡唑基、咪唑噻唑基、苯并咪唑基或吲哚基；R1为H、烷基、烷氧基、羟基烷基、OH、卤素、苯基、三唑基、噁唑基、异噁唑基、吡啶基、嘧啶基、吡嗪基、吡啶并嗪基、哌嗪基、吡唑基、噁二唑基、吡咯烷基、噻吩基、吗啉基或二烷氨基；R2为H、烷基、烷氧基、羟基烷基或卤素；Z为NH、N-烷基或O；R5为吡啶基、嘧啶基、吡嗪基、吡啶并嗪基、喹唑啉基、喹喹啉基、吡唑基、苯并噁唑基、咪唑吡嗪基、三唑咪唑基，可选地取代一个或两个独立选择自烷基、烷氧基或卤素的基团；n为0或1，还描述了制备式I化合物的方法。本发明还涉及包含式I化合物的药物组合物。本发明还涉及使用该化合物的方法。
• Synthesis, Identification, and Structure–Activity Relationship Analysis of GATA4 and NKX2-5 Protein–Protein Interaction Modulators
  作者：Mikael Jumppanen、Sini M. Kinnunen、Mika J. Välimäki、Virpi Talman、Samuli Auno、Tanja Bruun、Gustav Boije af Gennäs、Henri Xhaard、Ingo B. Aumüller、Heikki Ruskoaho、Jari Yli-Kauhaluoma

  DOI：10.1021/acs.jmedchem.9b01086

  日期：2019.9.12

  cytotoxicity. The structure-activity relationship (SAR) analysis revealed that the aromatic isoxazole substituent in the southern part regulates the inhibition of GATA4-NKX2-5 transcriptional synergy. Moreover, inhibition of GATA4 transcriptional activity correlated with the reduced cell viability. In summary, comprehensive SAR analysis accompanied by data analysis successfully identified potent and selective

  转录因子GATA4和NKX2-5直接相互作用并协同激活几种心脏基因和牵张诱导的心肌肥大。以前，我们将苯基异恶唑羧酰胺1确定为命中化合物，该化合物可抑制GATA4-NKX2-5转录协同作用。在此，通过合成和表征220个衍生物和与结构相关的化合物，探索了1分子结构周围的化学空间。除了协同转录激活，还评估了所选化合物对GATA4和NKX2-5转录活性的影响以及潜在的细胞毒性。结构-活性关系（SAR）分析表明，南部的芳族异恶唑取代基可调节对GATA4-NKX2-5转录协同的抑制作用。而且，对GATA4转录活性的抑制与细胞活力的降低有关。总之，综合的SAR分析和数据分析成功地确定了GATA4-NKX2-5转录协同作用的有效和选择性抑制剂，并揭示了对其重要的结构特征。
• [EN] BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS<br/>[FR] DÉRIVÉS DE BENZOTHIAZOLE CONVENANT COMME AGENTS ANTICANCÉREUX
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2010064722A1

  公开（公告）日：2010-06-10

  Provided is a fused heterocycle derivative showing a strong Raf inhibitory activity. A compound represented by the formula (I) wherein each symbol is as defined in the present specification, or a salt thereof.

  提供了一个显示强烈Raf抑制活性的融合杂环衍生物。一个由式(I)表示的化合物，其中每个符号如本说明书中所定义，或其盐。
• SUBSTITUTED PYRROLIDINE COMPOUND AND USE THEREOF
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20200385345A1

  公开（公告）日：2020-12-10

  The present invention provides a substituted pyrrolidine compound having an orexin type 2 receptor agonist activity. A compound represented by the formula (I): wherein each symbol is as described in the specification, or a salt thereof, has an orexin type 2 receptor agonist activity, and is useful as an agent for the prophylaxis or treatment of narcolepsy.

  本发明提供一种具有促进促觉素2型受体激动剂活性的取代吡咯烷化合物。一种由式(I)表示的化合物：其中每个符号如规范中所述，或其盐，具有促觉素2型受体激动剂活性，并可用作预防或治疗嗜睡症的药物。
• Pyrazoles
  申请人：Gillespie Paul

  公开号：US20060223852A1

  公开（公告）日：2006-10-05

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, type II diabetes mellitus and metabolic syndrome.

  本文提供了公式（I）的化合物，以及其药学上可接受的盐，其中取代基如规范中所披露的那样。这些化合物及含有它们的药物组合物对于治疗疾病，例如II型糖尿病和代谢综合征等，具有用处。