4-苯基-1,2,3-噻二唑-5-羧酸 | 78875-63-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-苯基-1,2,3-噻二唑-5-羧酸
• 中文别名: 4-苯基-1,2,3-噻二唑-5-甲酸
• 英文名称: 4-phenyl-[1,2,3]thiadiazole-5-carboxylic acid
• 英文别名: 4-Phenyl-1,2,3-thiadiazole-5-carboxylic acid；4-phenylthiadiazole-5-carboxylic acid
• CAS: 78875-63-5
• 化学式: C₉H₆N₂O₂S
• mdl: MFCD00052216
• 分子量: 206.225
• InChiKey: DQZLGXDVESJWKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  91.3
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

Name:	4-Phenyl-1 2 3-thiadiazole-5-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	78875-63-5

Section 1 - Chemical Product MSDS Name:4-Phenyl-1 2 3-thiadiazole-5-carboxylic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
78875-63-5	4-Phenyl-1,2,3-thiadiazole-5-carboxyli	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# 78875-63-5: 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: off-white
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 150 deg C(decom)
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: C9H6N2O2S
Molecular Weight: 206

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases, amines.
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# 78875-63-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Phenyl-1,2,3-thiadiazole-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# 78875-63-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 78875-63-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 78875-63-5 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：

  4-苯基-1,2,3-噻二唑-5-羧酸 在 sodium tetrahydroborate 、 氯化亚砜 作用下， 以 甲醇 、 正己烷 、 苯 为溶剂， 生成 5-[chloro-(4-chlorophenyl)methyl]-4-phenylthiadiazole
  参考文献：
  名称：

  1-[（（4-取代-1,2,3-噻二唑-5-基）芳基甲基] -4-甲基哌嗪的合成和抗组胺活性。

  摘要：

  DOI：

  10.1002/jps.2600700512
• 作为产物：
  描述：

  4-苯基-1，2，3-噻重氮-5-羧酸乙酯 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 2.0h， 以75%的产率得到4-苯基-1,2,3-噻二唑-5-羧酸
  参考文献：
  名称：

  1-[（（4-取代-1,2,3-噻二唑-5-基）芳基甲基] -4-甲基哌嗪的合成和抗组胺活性。

  摘要：

  DOI：

  10.1002/jps.2600700512

文献信息

• Piperazine and homopiperazine compounds
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20030153556A1

  公开（公告）日：2003-08-14

  Compounds are provided having a piperazine or homopiperazine ring which are useful in the treatment of thrombosis.

  提供了具有哌嗪或同源哌嗪环的化合物，这些化合物在治疗血栓症方面很有用。
• Acetamide and substituted acetamide-containing thiourea inhibitors of herpes viruses
  申请人：American Home Products Corporation

  公开号：US06335350B1

  公开（公告）日：2002-01-01

  Compounds of the formula: are useful in the treatment of diseases associated with herpes viruses including human cytomegalovirus, herpes simplex viruses, Epstein-Barr virus, varicella-zoster virus, human herpesviruses-6 and -7, and Kaposi herpesvirus.

  该式化合物在治疗与疱疹病毒相关的疾病中很有用，包括人类巨细胞病毒、单纯疱疹病毒、EB病毒、水痘-带状疱疹病毒、人类疱疹病毒6和7，以及卡波西氏疱疹病毒。
• 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。
• Structure–activity relationship study of [1,2,3]thiadiazole necroptosis inhibitors
  作者：Xin Teng、Heather Keys、Arumugasamy Jeevanandam、John A. Porco、Alexei Degterev、Junying Yuan、Gregory D. Cuny

  DOI：10.1016/j.bmcl.2007.10.024

  日期：2007.12

  conditions with death receptor family ligands. A series of [1,2,3]thiadiazole benzylamides was found to be potent necroptosis inhibitors (called necrostatins). A structure-activity relationship study revealed that small cyclic alkyl groups (i.e. cyclopropyl) and 2,6-dihalobenzylamides at the 4- and 5-positions of the [1,2,3]thiadiazole, respectively, were optimal. In addition, when a small alkyl group

  坏死性凋亡是一种受调节的半胱天冬酶非依赖性细胞死亡机制，导致类似于非调节性坏死的形态特征。这种形式的细胞死亡可以用死亡受体家族配体在凋亡缺陷条件下在一系列细胞类型中诱导。发现一系列 [1,2,3] 噻二唑苄基酰胺是有效的坏死性凋亡抑制剂（称为坏死抑制素）。构效关系研究表明，分别位于 [1,2,3] 噻二唑的 4-和 5-位的小环状烷基（即环丙基）和 2,6-二卤代苄酰胺是最佳的。此外，当苄基位置上存在小的烷基（即甲基）时，所有坏死性凋亡抑制活性都存在于（S）-对映异构体中。最后，替换 [1,2,
• Antagonists for treatment of CD/11CD18 adhesion receptor mediated disorders
  申请人：Burdick J. Daniel

  公开号：US20050203135A1

  公开（公告）日：2005-09-15

  Compounds of the general structure D-L-B-(AA), for example (A), that are useful for treating Mac-1 or LFA-1-mediated disorders such as inflammatory disorders, allergies, and autoimmune diseases are provided.

  提供了一些具有一般结构D-L-B-(AA)的化合物，例如(A)，这些化合物对治疗Mac-1或LFA-1介导的疾病如炎症性疾病、过敏和自身免疫疾病是有用的。