3,5-二甲基-1-苯基-吡唑-4-羧酸 | 61226-19-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3,5-二甲基-1-苯基-吡唑-4-羧酸
• 中文别名: 3,5-二甲基-1-苯基-1H-吡唑-4-羧酸
• 英文名称: 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
• 英文别名: 3,5-Dimethyl-1-phenylpyrazole-4-carboxylic acid；3,5-Dimethyl-1-phenyl-4-pyrazolcarbonsaeure；3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid；3,5-Dimethyl-1-phenyl-1H-pyrazol-4-carbonsaeure；(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)carboxylic acid
• CAS: 61226-19-5
• 化学式: C₁₂H₁₂N₂O₂
• mdl: MFCD02656670
• 分子量: 216.239
• InChiKey: LPYTYYLNGJGJGW-UHFFFAOYSA-N

物化性质

• 熔点：
  196-197 °C
• 沸点：
  387.7±37.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 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：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 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
• 储存条件：
  室温和干燥环境

SDS

Name:	3 5-Dimethyl-1-phenyl-1h-pyrazole-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	61226-19-5

Section 1 - Chemical Product MSDS Name:3 5-Dimethyl-1-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#
61226-19-5	3,5-Dimethyl-1-phenyl-1H-pyrazole-4-ca	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# 61226-19-5: 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: Powder
Color: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 202 - 204 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.
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# 61226-19-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethyl-1-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# 61226-19-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 61226-19-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 61226-19-5 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：

  3,5-二甲基-1-苯基-吡唑-4-羧酸 在 氯化亚砜 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 2.5h， 生成 N-[2-[2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]ethyldisulfanyl]ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
  参考文献：
  名称：

  Wrzeciono; Krzysztofik; Bernard, Pharmazie, 1984, vol. 39, # 8, p. 532 - 534

  摘要：

  DOI：
• 作为产物：
  描述：

  3,5-二甲基-1苯基吡唑-4-噻吩甲醛 在 potassium hydroxide 作用下， 以 水 、 叔丁醇 为溶剂， 以98.6%的产率得到3,5-二甲基-1-苯基-吡唑-4-羧酸
  参考文献：
  名称：

  Electrosynthesis of pyrazole-4-carboxylic acids by oxidation of 4-formylpyrazoles on NiO(OH)-electrode in aqueous alkaline solution

  摘要：

  在水性碱性条件下，二取代和三取代的4-叠氮酮在镍阳极上进行电化学氧化，形成相应的4-吡唑-4-羧酸，产率为60–90%。目标产物的产率取决于吡唑环中取代基的位置，并且产率随取代基在位置1的不同依次降低，顺序为Me > Et > Ph。此外，当水相介质被水性醇（50%的正丁醇）替代时，产率也会下降。含有甲基在吡唑环碳原子上的4-叠氮酮的氧化产生了单羧酸和少量（1.5–14%）的吡唑二羧酸；后者是醛和甲基的氧化产物。

  DOI：

  10.1007/s11172-012-0156-9

文献信息

• COMPOSITIONS AND METHODS OF TARGETING MUTANT K-RAS
  申请人：Nantbio, Inc.

  公开号：US20180201610A1

  公开（公告）日：2018-07-19

  Compounds and compositions are presented that inhibit K-Ras, and especially mutant K-Ras. Certain compounds preferentially or even selectively inhibit specific forms of mutant K-Ras, and particularly the G12D mutant form.

  提供了抑制K-Ras的化合物和组合物，特别是突变型K-Ras。某些化合物优先甚至选择性地抑制特定形式的突变型K-Ras，特别是G12D突变形式。
• [EN] PYRAZOLO[1,5-A]PYRIDINE DERIVATIVES AND METHODS OF THEIR USE<br/>[FR] DÉRIVÉS DE PYRAZOLO[1,5-A]PYRIDINE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：CEPHALON INC

  公开号：WO2015100117A1

  公开（公告）日：2015-07-02

  The invention is directed to pyrazolo[1,5-a]pyridine derivatives and their use as AXL and c-MET kinase inhibitors.

  这项发明涉及吡唑并[1,5-a]吡啶衍生物及其作为AXL和c-MET激酶抑制剂的用途。
• Chemokine receptor binding compounds
  申请人：Zhou Yuanxi

  公开号：US20050277668A1

  公开（公告）日：2005-12-15

  The present invention relates to chemokine receptor binding compounds, pharmaceutical compositions and their use. More specifically, the present invention relates to modulators of chemokine receptor activity, preferably modulators of CCR5. These compounds demonstrate protective effects against infection of target cells by a human immunodeficiency virus (HIV).

  本发明涉及趋化因子受体结合化合物、药物组合物及其用途。更具体地，本发明涉及趋化因子受体活性的调节剂，优选为CCR5的调节剂。这些化合物表现出对人类免疫缺陷病毒（HIV）感染靶细胞的保护效果。
• [EN] INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES<br/>[FR] INGÉNOL-3-ACYLATES III ET INGÉNOL-3-CARBAMATES
  申请人：LEO PHARMA AS

  公开号：WO2012083953A1

  公开（公告）日：2012-06-28

  The invention relates to compounds of general formula I wherein R is heteroaryl optionally substituted by R7; or R is heterocycloalkyl or heterocycloalkenyl, optionally substituted by R8; or R is X wherein X is -NR11R12; and pharmaceutically acceptable salts, hydrates, or solvates thereof, for use -alone or in combination with one or more other pharmaceutically active compounds- in therapy, for preventing, treating or ameliorating diseases or conditions responsive to stimulation of neutrophil oxidative burst, responsive to stimulation of keratinocyte IL-8 release or responsive to induction of necrosis.

  该发明涉及一般式I的化合物，其中R为杂环芳基，可选择地由R7取代；或R为杂环烷基或杂环烯基，可选择地由R8取代；或R为X，其中X为-NR11R12；以及其在治疗中的药物可接受的盐、水合物或溶剂合物，用于单独使用或与一个或多个其他药用活性化合物结合在一起，用于预防、治疗或改善对中性粒细胞氧化爆发的刺激响应、对角质细胞IL-8释放的刺激响应或对坏死诱导的刺激响应的疾病或症状。
• [EN] QUINOXALINYL DERIVATIVES<br/>[FR] DÉRIVÉS DE QUINOXALINYLE
  申请人：ENANTA PHARM INC

  公开号：WO2009073719A1

  公开（公告）日：2009-06-11

  The present invention relates to compounds of Formula (I) or (II), or pharmaceutically acceptable salts, esters, or prodrugs thereof: which inhibit serine protease activity, particularly the activity of hepatitis C virus (HCV) NS3-NS4A protease. Consequently, the compounds of the present invention interfere with the life cycle of the hepatitis C virus and are also useful as antiviral agents. The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from HCV infection. The invention also relates to methods of treating an HCV infection in a subject by administering a pharmaceutical composition comprising a compound of the present invention.

  本发明涉及以下结构的化合物（I）或（II），或其药用盐、酯或前药：它们抑制丝氨酸蛋白酶活性，特别是乙型肝炎病毒（HCV）NS3-NS4A蛋白酶的活性。因此，本发明的化合物干扰乙型肝炎病毒的生命周期，同时也可用作抗病毒药物。本发明还涉及包含上述化合物的药物组合物，用于治疗患有HCV感染的受试者。该发明还涉及通过给受试者施用本发明化合物的药物组合物来治疗HCV感染的方法。