1,3-二甲基-1H-噻吩并[2,3-c]吡唑-5-羧酸 | 25252-46-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 1,3-二甲基-1H-噻吩并[2,3-c]吡唑-5-羧酸
• 中文别名: 1,3-二甲基-1H-噻吩[2,3-C]吡唑-5-甲酸；1,3-二甲基-1H-噻吩基[2,3-c!吡唑-5-羧酸
• 英文名称: 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• 英文别名: 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid；1,3-Dimethyl-thieno<2.3-c>pyrazol-5-carbonsaeure；1,3-dimethylthieno[2,3-c]pyrazole-5-carboxylic acid
• CAS: 25252-46-4
• 化学式: C₈H₈N₂O₂S
• mdl: MFCD00126746
• 分子量: 196.23
• InChiKey: QRANSYHQSVJLHX-UHFFFAOYSA-N

物化性质

• 熔点：
  316-317
• 沸点：
  401.5±40.0 °C(Predicted)
• 密度：
  1.54±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  83.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 安全说明：
  S26,S37/39

SDS

Name:	1 3-Dimethyl-1h-thieno[2 3-c]pyrazole-5-carboxylic acid 95+% Material Safety Data Sheet
Synonym:
CAS:	25252-46-4

Section 1 - Chemical Product MSDS Name:1 3-Dimethyl-1h-thieno[2 3-c]pyrazole-5-carboxylic acid 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
25252-46-4	1,3-Dimethyl-1H-thieno[2,3-c]pyrazole-	95+%	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# 25252-46-4: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 316 - 317 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: C8H8N2O2S
Molecular Weight: 196.23

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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, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 25252-46-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Dimethyl-1H-thieno[2,3-c]pyrazole-5-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# 25252-46-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 25252-46-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 25252-46-4 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：

  1,3-二甲基-1H-噻吩并[2,3-c]吡唑-5-羧酸 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 1-[1,3-dimethyl-1H-thieno[2,3-c]pyrazol-5-yl]ethan-1-one
  参考文献：
  名称：

  HETEROCYCLIC INHIBITORS OF MCT4

  摘要：

  本文披露了一些化合物和组合物，适用于治疗由MCT4介导的疾病，如增殖性和炎症性疾病，其结构如下所示： 还提供了在人类或动物主体中抑制MCT4活性的方法。

  公开号：

  US20180162822A1
• 作为产物：
  描述：

  1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carbaldehyde 在 sodium hydroxide 、 silver(I) nitrite 作用下， 生成 1,3-二甲基-1H-噻吩并[2,3-c]吡唑-5-羧酸
  参考文献：
  名称：

  Koshelev,Yu. N. et al., Russian Journal of Organic Chemistry, 1973, vol. 9, p. 2216 - 2218

  摘要：

  DOI：

文献信息

• Kinase Inhibitors
  申请人：Wurster A. Julie

  公开号：US20070032478A1

  公开（公告）日：2007-02-08

  The present invention relates to organic molecules capable of modulating tyrosine kinase signal transduction in order to regulate, modulate and/or inhibit abnormal cell proliferation.

  本发明涉及有机分子，能够调节酪氨酸激酶信号传导，以调节、调控和/或抑制异常细胞增殖。
• Synthesis and characterization of Sant-75 derivatives as Hedgehog-pathway inhibitors
  作者：Chao Che、Song Li、Bo Yang、Shengchang Xin、Zhixiong Yu、Taofeng Shao、Chuanye Tao、Shuo Lin、Zhen Yang

  DOI：10.3762/bjoc.8.94

  日期：——

  Sant-75 is a newly identified potent inhibitor of the hedgehog pathway. We designed a diversity-oriented synthesis program, and synthesized a series of Sant-75 analogues, which lays the foundation for further investigation of the structure–activity relationship of this important class of hedgehog-pathway inhibitors.

  Sant-75是一种新发现的对刺猬途径具有强大抑制作用的抑制剂。我们设计了一个多样性定向合成计划，并合成了一系列Sant-75类似物，为进一步研究这一重要类别的刺猬途径抑制剂的结构-活性关系奠定了基础。
• Biaryl sulfonamides and methods for using same
  申请人：Levin Ian Jeremy

  公开号：US20050143422A1

  公开（公告）日：2005-06-30

  The present invention relates to biaryl sulfonamides and their use as, for example, metalloproteinase inhibitors.

  本发明涉及联苯磺酰胺及其用途，例如作为金属蛋白酶抑制剂。
• [EN] ACYL PIPERAZINE DERIVATIVES AS TTX-S BLOCKERS<br/>[FR] DÉRIVÉS D'ACYLPIPÉRAZINE À TITRE DE BLOQUEURS DE TTX-S
  申请人：RAQUALIA PHARMA INC

  公开号：WO2012020567A1

  公开（公告）日：2012-02-16

  The present invention relates to acyl piperazine derivatives which have blocking activities of voltage gated sodium channels as the TTX-S channels, and which are useful in the treatment or prevention of disorders and diseases in which voltage gated sodium channels are involved. The invention also relates to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which voltage gated sodium channels are involved.

  本发明涉及酰基哌嗪衍生物，具有阻断电压门控钠通道（如TTX-S通道）活性的特性，可用于治疗或预防涉及电压门控钠通道的疾病和疾病。该发明还涉及包含这些化合物的药物组合物以及在预防或治疗涉及电压门控钠通道的疾病中使用这些化合物和组合物。
• Organic Compounds
  申请人：Fairhurst Robin Alec

  公开号：US20100286126A1

  公开（公告）日：2010-11-11

  A compound of formula (I) or stereoisomers or pharmaceutically acceptable salts thereof, and their preparation and use as pharmaceuticals wherein R 1 , R 2 and R 3 are as defined herein.

  化合物的公式（I）或其立体异构体或药用可接受的盐，以及它们的制备和用途作为药物，其中R1、R2和R3如本文所定义。