3-(1,3-苯并噻唑-2-基)-2-氨基噻吩 | 306936-47-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 3-(1,3-苯并噻唑-2-基)-2-氨基噻吩
• 英文名称: 3-(benzo[d]thiazol-2-yl)-2-aminothiophene
• 英文别名: 3-(1,3-Benzothiazol-2-yl)thiophen-2-amine
• CAS: 306936-47-0
• 化学式: C₁₁H₈N₂S₂
• 分子量: 232.33
• InChiKey: AFQFOWKPQKIMPE-UHFFFAOYSA-N

物化性质

• 熔点：
  138 °C
• 沸点：
  433.3±55.0 °C(Predicted)
• 密度：
  1.422±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（轻微）、甲醇（非常轻微）

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  95.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090

SDS

Name:	3-(1 3-Benzothiazol-2-yl)thiophen-2-amine 97% Material Safety Data Sheet
Synonym:	2-(2-Aminothien-3-yl)benzothiazol
CAS:	306936-47-0

Section 1 - Chemical Product MSDS Name:3-(1 3-Benzothiazol-2-yl)thiophen-2-amine 97% Material Safety Data Sheet
Synonym:2-(2-Aminothien-3-yl)benzothiazol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306936-47-0	3-(1,3-Benzothiazol-2-yl)thiophen-2-am	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# 306936-47-0: 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: 138 - 140 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: C11H8N2S2
Molecular Weight: 132

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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, halogenated agents, halogens.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306936-47-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(1,3-Benzothiazol-2-yl)thiophen-2-amine - 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# 306936-47-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306936-47-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306936-47-0 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：

  2,3-二氢-1,4-苯并二氧-6-磺酰氯 、 3-(1,3-苯并噻唑-2-基)-2-氨基噻吩 在 吡啶 作用下， 生成 N-(3-(benzo[d]thiazol-2-yl)thiophen-2-yl)-2,3-dihydrobenzo[b][1,4]dioxin-6-sulfonamide
  参考文献：
  名称：

  一系列新型炭疽致死因子抑制剂的构效关系研究

  摘要：

  我们报告了使用高通量筛选方法鉴定炭疽致死因子的新型小分子抑制剂。在分子对接研究的指导下，我们进行了构效关系 (SAR) 研究，并在体外酶抑制试验和细胞试验中评估了最有希望的化合物的活性和选择性。对所选化合物的体外 ADME 特性进行了进一步分析，这使我们能够选择两种化合物进行进一步的初步体内功效研究。所提供的数据代表了进一步药理学和药物化学优化的基础，这些优化可能会产生新的抗炭疽疗法。

  DOI：

  10.1016/j.bmc.2009.03.040
• 作为产物：
  描述：

  1,4-二硫-2,5-二醇 、 苯并噻唑-2-乙腈 在 三乙胺 作用下， 以 甲醇 为溶剂， 生成 3-(1,3-苯并噻唑-2-基)-2-氨基噻吩
  参考文献：
  名称：

  10.1016/j.jphotochem.2024.115924

  摘要：

  DOI：

  10.1016/j.jphotochem.2024.115924

文献信息

• Synthesis, characterization and quantum chemical ab initio calculations of new dimeric aminocyclodiphosph(V)azane and its Co(II), Ni(II) and Cu(II) complexes
  作者：Abdel-Nasser M.A. Alaghaz、Abdullah G. Al-Sehemi、Tarek M. EL-Gogary

  DOI：10.1016/j.saa.2012.04.005

  日期：2012.9

  The complexes of type [M2LCl2] in which M = Co(II), Ni(II) and Cu(II) ions and L are 1,3-o-pyridyl-2,4-dioxo-2',4'-bis(3-benzoldithiazol-2-yl-2-iminothiophene) cyclodiphosph(V)azane, were prepared and their structures were characterized by different physical techniques (IR. UV-Vis, H-1 NMR, P-31 NMR, mass, TGA, DTA, XRD, SEM, magnetic moment and electrical conductance measurements). Ab initio calculations at the level of DFT B3LYP/6-31G(d) were utilized to find the optimum geometry of the ligand. Spectral characterization of the ligand was simulated using DT-DFT method. Infrared spectra of the complexes indicate deprotonation and coordination of the imine NH. It also confirms that nitrogen atoms of the pyridine group and thiazole group contribute to the complexation. NBO natural charges were computed and discussed in the light of coordination centers. Electronic spectra and magnetic susceptibility measurements as well as quantum chemical calculations reveal square planar geometry for Cu(II) and Ni(II) complexes and tetrahedral geometry for Co(II) complex. The elemental analyses and mass spectral data have justified the M2LCl2 composition of complexes. (C) 2012 Elsevier B.V. All rights reserved.
• Structure–activity relationship studies of a novel series of anthrax lethal factor inhibitors
  作者：Sherida L. Johnson、Li-Hsing Chen、Elisa Barile、Aras Emdadi、Mojgan Sabet、Hongbin Yuan、Jun Wei、Donald Guiney、Maurizio Pellecchia

  DOI：10.1016/j.bmc.2009.03.040

  日期：2009.5

  We report on the identification of a novel small molecule inhibitor of anthrax lethal factor using a high-throughput screening approach. Guided by molecular docking studies, we carried out structure–activity relationship (SAR) studies and evaluated activity and selectivity of most promising compounds in in vitro enzyme inhibition assays and cellular assays. Selected compounds were further analyzed

  我们报告了使用高通量筛选方法鉴定炭疽致死因子的新型小分子抑制剂。在分子对接研究的指导下，我们进行了构效关系 (SAR) 研究，并在体外酶抑制试验和细胞试验中评估了最有希望的化合物的活性和选择性。对所选化合物的体外 ADME 特性进行了进一步分析，这使我们能够选择两种化合物进行进一步的初步体内功效研究。所提供的数据代表了进一步药理学和药物化学优化的基础，这些优化可能会产生新的抗炭疽疗法。
• 10.1016/j.jphotochem.2024.115924
  作者：Gupta, Puja O.、Sekar, Nagaiyan

  DOI：10.1016/j.jphotochem.2024.115924

  日期：——