1-(4-氟苯基)-5-甲基-1H-吡唑-4-甲醛 | 423768-41-6

• 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-(4-氟苯基)-5-甲基-1H-吡唑-4-甲醛
• 英文名称: 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde
• 英文别名: (4-FLUOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBALDEHYDE；[1-(4-fluorophenyl)-5-methyl-pyrazol-4-yl]-methanone；1-(4-fluorophenyl)-5-methylpyrazole-4-carbaldehyde
• CAS: 423768-41-6
• 化学式: C₁₁H₉FN₂O
• 分子量: 204.204
• InChiKey: XFVNWAPZODECJD-UHFFFAOYSA-N

物化性质

• 熔点：
  111-117 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 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：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 海关编码：
  2933199090
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H315

SDS

Name:	1-(4-Fluorophenyl)-5-methyl-1h-pyrazole-4-carbaldehyde 97% Material Safety Data Sheet
Synonym:
CAS:	423768-41-6

Section 1 - Chemical Product MSDS Name:1-(4-Fluorophenyl)-5-methyl-1h-pyrazole-4-carbaldehyde 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
423768-41-6	1-(4-Fluorophenyl)-5-methyl-1H-pyrazol	97%	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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.
Store under an inert atmosphere.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 423768-41-6: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C11H9FN2O
Molecular Weight: 204.2

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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, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 423768-41-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 423768-41-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 423768-41-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 423768-41-6 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：

  3-甲基-2-甲基亚氨基-1,3-噻唑烷-4-酮 、 1-(4-氟苯基)-5-甲基-1H-吡唑-4-甲醛 在 哌啶 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Discovery, synthesis and SAR analysis of novel selective small molecule S1P4-R agonists based on a (2Z,5Z)-5-((pyrrol-3-yl)methylene)-3-alkyl-2-(alkylimino)thiazolidin-4-one chemotype

  摘要：

  High affinity and selective S1P(4) receptor (S1P(4)-R) small molecule agonists may be important proof-of-principle tools used to clarify the receptor biological function and effects to assess the therapeutic potential of the S1P4-R in diverse disease areas including treatment of viral infections and thrombocytopenia. A high-throughput screening campaign of the Molecular Libraries-Small Molecule Repository was carried out by our laboratories and identified (2Z,5Z)-5-((1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-3-methyl-2-(methylimino) thiazolidin-4-one as a promising S1P(4)-R agonist hit distinct from literature S1P(4)-R modulators. Rational chemical modifications of the hit allowed the identification of a promising lead molecule with low nanomolar S1P(4)-R agonist activity and exquisite selectivity over the other S1P(1-3,5)-Rs family members. The lead molecule herein disclosed constitutes a valuable pharmacological tool to explore the effects of the S1P(4)-R signaling cascade and elucidate the molecular basis of the receptor function. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.049

文献信息

• [EN] 3-'4-HETEROCYCLYL -1,2,3,-TRIAZOL-1-YL!-N-ARYL-BENZAMIDES AS INHIBITORS OF THE CYTOKINES PRODUCTION FOR THE TREATMENT OF CHRONIC INFLAMMATORY DISEASES<br/>[FR] 3-'4-HETEROCYCLYL -1,2,3,-TRIAZOL-1-YL-N-ARYL-BENZAMIDES EN TANT QU'INHIBITEURS DE LA PRODUCTION DE CYTOKINES POUR LE TRAITEMENT DE MALADIES INFLAMMATOIRES
  申请人：BOEHRINGER INGELHEIM PHARMA

  公开号：WO2005090333A1

  公开（公告）日：2005-09-29

  Disclosed compounds of formula (I), which inhibit production of cytokines involved in inflammatory processes and are thus useful for treating diseases and pathological conditions involving inflammation such as chronic inflammatory disease. Also disclosed are processes for preparing these compounds and pharmaceutical compositions comprising these compounds.

  公开的化合物式(I)，可以抑制与炎症过程有关的细胞因子的产生，因此可用于治疗涉及炎症的疾病和病理状况，如慢性炎症性疾病。还公开了制备这些化合物的方法以及包含这些化合物的药物组合物。
• [EN] TRIAZOLOPYRIDINE INHIBITORS OF MYELOPEROXIDASE<br/>[FR] INHIBITEURS, À BASE DE TRIAZOLOPYRIDINE, DE LA MYÉLOPEROXYDASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017040449A1

  公开（公告）日：2017-03-09

  The present invention provides compounds of Formula (I): wherein A is as defined in the specification, and compositions comprising any of such novel compounds. These compounds are myeloperoxidase (MPO) inhibitors and/or eosinophil peroxidase (EPX) inhibitors, which may be used as medicaments.

  本发明提供了化合物的结构式（I）：其中A如规范中定义，并包括任何此类新化合物的组合物。这些化合物是髓过氧化物酶（MPO）抑制剂和/或嗜酸性粒细胞过氧化物酶（EPX）抑制剂，可用作药物。
• Anti-cytokine heterocyclic compounds
  申请人：Cogan Derek

  公开号：US20060079519A1

  公开（公告）日：2006-04-13

  Disclosed compounds of formula (I) which inhibit production of cytokines involved in inflammatory processes and are thus useful for treating diseases and pathological conditions involving inflammation such as chronic inflammatory disease. Also disclosed are processes for preparing these compounds and pharmaceutical compositions comprising these compounds.

  公开的式子为（I）的化合物，其抑制涉及炎症过程的细胞因子的产生，并因此有用于治疗涉及炎症的疾病和病理情况，如慢性炎症性疾病。还公开了制备这些化合物的过程和包含这些化合物的制药组合物。
• Substituted indoline and indole derivatives
  申请人：Khanzhin Nikolay

  公开号：US20060264496A1

  公开（公告）日：2006-11-23

  The present invention relates to aniline derivatives of the general formula I or pharmaceutically acceptable salts thereof, [Formula (I)], and their use.

  本发明涉及一般式I的苯胺衍生物或其药学上可接受的盐，[公式（I）]，以及它们的用途。
• Anti-Cytokine Heterocyclic Compounds
  申请人：Cogan Derek

  公开号：US20070142371A1

  公开（公告）日：2007-06-21

  Disclosed compounds of formula (I) which inhibit production of cytokines involved in inflammatory processes and are thus useful for treating diseases and pathological conditions involving inflammation such as chronic inflammatory disease. Also disclosed are processes for preparing these compounds and pharmaceutical compositions comprising these compounds.

  公开了一种式子为(I)的化合物，可以抑制与炎症过程有关的细胞因子的产生，因此可用于治疗涉及炎症的疾病和病理情况，如慢性炎症性疾病。还公开了制备这些化合物和包含这些化合物的药物组合物的方法。