2,1,3-苯并噻二唑-5-甲酸 | 16405-98-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻二唑类
• 中文名称: 2,1,3-苯并噻二唑-5-甲酸
• 英文名称: benzo[c][1,2,5]thiadiazole-5-carboxylic acid
• 英文别名: 2,1,3-Benzothiadiazole-5-carboxylic acid
• CAS: 16405-98-4
• 化学式: C₇H₄N₂O₂S
• mdl: MFCD01647555
• 分子量: 180.187
• InChiKey: YHMXJZVGBCACMT-UHFFFAOYSA-N

物化性质

• 熔点：
  229 °C
• 沸点：
  368.7±15.0 °C(Predicted)
• 密度：
  1.608±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  1
• 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：
  S24/25,S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

Name:	2 1 3-Benzothiadiazole-5-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	16405-98-4

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

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16405-98-4	2,1,3-Benzothiadiazole-5-carboxylic ac	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.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 16405-98-4: 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: off-white
Odor: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 230 - 232 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: C7H4N2O2S
Molecular Weight: 180

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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, bases.
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# 16405-98-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,1,3-Benzothiadiazole-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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 16405-98-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16405-98-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16405-98-4 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：

  2,1,3-苯并噻二唑-5-甲酸 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  对 2-(恶唑啉基)-苯酚和 1,2,5-硫属二唑环化衍生物的取代效应：发射颜色可调、极简激发态分子内质子转移 (ESIPT) 基发光体

  摘要：

  合成了被不同给电子和吸电子基团取代的简约 2-(恶唑啉基)-苯酚及其 1,2,5-硫属二唑环化衍生物，并研究了它们在溶液和固体中的发射行为状态。根据引入的取代基的性质及其位置，发射效率会增加或减少，从而产生 AIE 或 ACQ 特性。单晶分析揭示了 J 型和 H 型包装基序以及迄今为止未描述的以酮形式分离的基于 ESIPT 的荧光团。

  DOI：

  10.1021/acs.joc.1c00846
• 作为产物：
  描述：

  1-benzo[1,2,5]thiadiazol-5-ylmethyl-1,3,5,7-tetraaza-adamantanium; bromide 在 sodium hydroxide 、 乌洛托品 、 silver nitrate 、 溶剂黄146 作用下， 生成 2,1,3-苯并噻二唑-5-甲酸
  参考文献：
  名称：

  Studies on the Antitubercular Compounds. XVI. Preparation of Some Derivatives of 2,1,3-Benzothiadiazole

  摘要：

  DOI：

  10.1246/bcsj.32.551

文献信息

• [EN] ACTIVATORS OF THE RETINOIC ACID INDUCIBLE GENE "RIG-I' PATHWAY AND METHODS OF USE THEREOF<br/>[FR] ACTIVATEURS DE LA VOIE DU GÈNE INDUCTIBLE PAR L'ACIDE RÉTINOÏQUE "RIG-I" ET LEURS PROCÉDÉS D'UTILISATION
  申请人：KINETA INC

  公开号：WO2020036574A1

  公开（公告）日：2020-02-20

  The present invention is directed to compounds of Formula (I), which are activators of the RIG-I pathway.

  本发明涉及式(I)化合物，该化合物是RIG-I通路的激活剂。
• ACTIVATORS OF THE RETINOIC ACID INDUCIBLE GENE "RIG-I" PATHWAY AND METHODS OF USE THEREOF
  申请人：Kineta Immuno-Oncology LLC

  公开号：US20200055871A1

  公开（公告）日：2020-02-20

  The present invention is directed to compounds of Formula (I), which are activators of the RIG-I pathway.

  本发明涉及式（I）化合物，该化合物是RIG-I通路的激活剂。
• [EN] NITROGEN-CONTAINING BICYCLIC HETEROCYCLES FOR USE AS ANTIBACTERIALS<br/>[FR] HETEROCYCLES BICYCLIQUES CONTENANT DE L'AZOTE ET UTILISES COMME PRODUITS ANTIBACTERIENS
  申请人：SMITHKLINE BEECHAM PLC

  公开号：WO2003087098A1

  公开（公告）日：2003-10-23

  Cyclohexane and cyclohexene derivatives and pharmaceutically acceptable derivatives hereof useful in methods of treatment of bacterial infections in mammals, particularly man.

  环己烷和环己烯衍生物及其在哺乳动物，特别是人类细菌感染治疗方法中有用的药用可接受衍生物。
• [EN] 1, 2 DISUBSTITUTED HETEROCYCLIC COMPOUNDS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES À SUBSTITUTION EN 1,2
  申请人：ENVIVO PHARMACEUTICALS INC

  公开号：WO2009158393A1

  公开（公告）日：2009-12-30

  1,2-disubstituted heterocyclic compounds which are inhibitors of phosphodiesterase 10 are described. Also described are processes, pharmaceutical compositions, pharmaceutical preparations and pharmaceutical use of the compounds in the treatment of mammals, including human(s) for central nervous system (CNS) disorders and other disorders which may affect CNS function. Among the disorders which may be treated are neurological, neurodegenerative and psychiatric disorders including, but not limited to, those associated with cognitive deficits or schizophrenic symptoms.

  描述了一种抑制磷酸二酯酶10的1,2-二取代杂环化合物。还描述了这些化合物在治疗哺乳动物，包括人类的中枢神经系统（CNS）疾病和可能影响CNS功能的其他疾病中的过程、药物组成、药物制剂和药物用途。可以治疗的疾病包括神经病、神经退行性疾病和精神疾病，包括但不限于与认知缺陷或精神分裂症症状相关的疾病。
• Substituted Cyclohexylmethyl Compounds
  申请人：OBERBOERSCH Stefan

  公开号：US20090286833A1

  公开（公告）日：2009-11-19

  Novel cyclohexylmethyl compounds corresponding to formula I wherein R 1 , R 2 , R 3 , R 4 and R 5 , have the meanings given in the description. Pharmaceutical formulations containing these compounds, as well as a processes for preparing these compounds and related methods of treatment are also provided.

  新型环己基甲基化合物对应于式I，其中R1、R2、R3、R4和R5在描述中给出了它们的含义。还提供了含有这些化合物的药物配方，以及制备这些化合物的过程和相关治疗方法。