5-苄基-1,3-噻唑-2-胺 | 121952-97-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-苄基-1,3-噻唑-2-胺
• 中文别名: 5-苄基-2-氨基噻唑；5-苄基-1,3-噻唑-2-氨基
• 英文名称: 5-benzylthiazol-2-amine
• 英文别名: 2-amino-5-benzyl-1,3-thiazole；5‐benzyl‐1,3‐thiazol‐2‐amine；5-Benzyl-1,3-thiazol-2-amine
• CAS: 121952-97-4
• 化学式: C₁₀H₁₀N₂S
• mdl: MFCD00547831
• 分子量: 190.269
• InChiKey: FJIMLXBJUVLMMN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  67.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934100090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Benzyl-thiazol-2-ylamine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Benzyl-thiazol-2-ylamine
CAS number: 121952-97-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C10H10N2S
Molecular weight: 190.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-苄基-1,3-噻唑-2-胺 在 三乙胺 作用下， 以 1,4-二氧六环 、 丙酮 为溶剂， 反应 21.0h， 生成 2-[(5-Benzyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
  参考文献：
  名称：

  合成2-[（（5-苄基-1,3-噻唑-2-基）亚氨基] -1,3-噻唑烷丁-4-酮衍生物的简便方法

  摘要：

  发现2-氯乙酰胺基/氯丙酰胺基-5-苄基噻唑与硫氰酸钾的反应通过重排得到2-[（（5-苄基-1,3-噻唑-2-基）亚氨基] -1,3-噻唑烷酮-4-ones。

  DOI：

  10.1016/j.tetlet.2011.11.093
• 作为产物：
  描述：

  氯化重氮苯 在 copper dichloride 作用下， 以 乙醇 、 丙酮 为溶剂， 反应 1.0h， 生成 5-苄基-1,3-噻唑-2-胺
  参考文献：
  名称：

  合成2-[（（5-苄基-1,3-噻唑-2-基）亚氨基] -1,3-噻唑烷丁-4-酮衍生物的简便方法

  摘要：

  发现2-氯乙酰胺基/氯丙酰胺基-5-苄基噻唑与硫氰酸钾的反应通过重排得到2-[（（5-苄基-1,3-噻唑-2-基）亚氨基] -1,3-噻唑烷酮-4-ones。

  DOI：

  10.1016/j.tetlet.2011.11.093

文献信息

• [EN] MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS<br/>[FR] MODULATEURS DE TRANSPORTEURS DE TYPE CASSETTE DE LIAISON A L'ATP
  申请人：VERTEX PHARMA

  公开号：WO2005075435A1

  公开（公告）日：2005-08-18

  The present invention relates to modulators of ATP-Binding Cassette ('ABC') transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator ('CFTR'), compositions thereof, and methods therewith. The present invention also relates to methods of treating ABC transporter mediated diseases using such modulators (I) or a pharmaceutically acceptable salt thereof, wherein: Ht is a 5-membered heteroaromatic ring containing 1-4 heteroatoms selected from O, S, N or NH, wherein said ring is optionally fused to a 6-membered monocyclic or 10-membered bicyclic carbocyclic or heterocyclic, aromatic or non-aromatic ring, wherein Ht is optionally substituted with w occurrences of -WRw, wherein w is 0-5; ring A is 3-7 membered monocyclic ring having 0-3 heteroatoms selected from O, S, N, or NH, wherein ring A is optionally substituted with q occurrences of QRQ; ring B is optionally fused to 5-6 membered carbocyclic or heterocyclic, aromatic or non-aromatic ring .

  本发明涉及ATP结合盒（'ABC'）转运蛋白或其片段的调节剂，包括囊性纤维化跨膜传导调节蛋白（'CFTR'），以及相关的组合物和方法。本发明还涉及使用这些调节剂（I）或其药学上可接受的盐治疗ABC转运蛋白介导的疾病的方法，其中：Ht是含有1-4个来自O、S、N或NH的杂原子的5元杂芳环，其中所述环可选择地与含有0-5个-WRw的w出现的6元单环或10元双环碳环或杂环、芳香或非芳香环融合；环A是具有0-3个来自O、S、N或NH的杂原子的3-7元单环，其中环A可选择地与q出现的QRQ取代；环B可选择地与5-6元碳环或杂环、芳香或非芳香环融合。
• [EN] SMALL MOLECULE ACTIVATORS OF NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT) AND USES THEREOF<br/>[FR] ACTIVATEURS À PETITES MOLÉCULES DE NICOTINAMIDE PHOSPHORIBOSYLTRANSFÉRASE (NAMPT) ET LEURS UTILISATIONS
  申请人：SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INST

  公开号：WO2018132372A1

  公开（公告）日：2018-07-19

  Provided herein are small molecule activators of Nicotinamide Phosphoribosyltransferase (NAMPT), compositions comprising the compounds, and methods of using the compounds and compositions.

  本文提供了尼古丁酰胺磷酸核糖转移酶（NAMPT）的小分子激活剂，包括这些化合物的组合物，以及使用这些化合物和组合物的方法。
• [EN] COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS ET LEURS UTILISATIONS
  申请人：YUMANITY THERAPEUTICS INC

  公开号：WO2020198026A1

  公开（公告）日：2020-10-01

  The present invention features compounds useful in the treatment of neurological disorders and primary brain cancer. The compounds of the invention, alone or in combination with other pharmaceutically active agents, can be used for treating or preventing neurological disorders and primary brain cancer.

  本发明涉及对神经系统疾病和原发性脑癌治疗中有用的化合物。本发明的化合物，单独或与其他药用活性剂结合使用，可用于治疗或预防神经系统疾病和原发性脑癌。
• 1-[(5-Benzyl-1,3-thiazol-2-yl)diazenyl]naphthalene-2-ol: X-ray structure, spectroscopic characterization, dissociation studies and application in mercury(II) detection
  作者：Andrii Tupys、Jan Kalembkiewicz、Yaroslav Bazel、Lidia Zapała、Maciej Dranka、Yurii Ostapiuk、Oleksandr Tymoshuk、Elżbieta Woźnicka

  DOI：10.1016/j.molstruc.2016.07.119

  日期：2017.1

  aqueous solution. The chelate complex of the azo dye with mercury(II) was studied spectrophotometrically. A method for Hg(II) ion determination with the new reagent was elaborated and the limit of detection calculated.

  摘要 首次合成了一种新型噻唑基偶氮试剂1-[(5-benzyl-1,3-thiazol-2-yl)diazenyl]naphthalene-2-ol。偶氮染料的单晶是通过蒸汽扩散技术从饱和溶液中生长出来的。该化合物使用单晶X射线衍射技术进行分析，化学结构也通过ATR-IR、1H、13C、COZY和HSQC NMR光谱证实。物质的pKa解离常数通过电位法在甲醇(MeOH)、二恶烷和乙腈(MeCN)]体积中测定。使用 Yasuda-Shedlovsky 外推程序来获得水溶液中的 pKa 值。用分光光度法研究了偶氮染料与汞 (II) 的螯合物。
• Synthesis, structural characterization and thermal studies of a novel reagent 1-[(5-benzyl-1,3-thiazol-2-yl)diazenyl]naphthalene-2-ol
  作者：Andrii Tupys、Jan Kalembkiewicz、Yurii Ostapiuk、Vasyl Matiichuk、Oleksandr Tymoshuk、Elżbieta Woźnicka、Łukasz Byczyński

  DOI：10.1007/s10973-016-5784-0

  日期：2017.3

  spectral data. The DSC method was employed to determine the melting point and the enthalpy of fusion (T fus = 159.7 °C and ΔH fus = 28.0 kJ mol−1, respectively). Thermal stability and decomposition studies of the obtained azo dye were performed in air and nitrogen atmosphere using the TG technique. The evolved gases from the heated sample were registered on FTIR spectra. The decomposition of the azo

  一种新的噻唑基偶氮试剂1-[（（5-苄基-1,3-噻唑-2-基）二氮烯基]萘-2-醇是通过丙烯醛的芳基化，进一步的重氮化和与2-萘酚的重氮偶联而合成的。该化合物的化学结构通过IR，NMR：1 H，13 C，COSY，HSQC和SALDI-MS光谱数据确认。DSC方法用于确定熔点和熔化焓（T fus  = 159.7°C和ΔH fus  = 28.0 kJ mol -1， 分别）。使用TG技术在空气和氮气气氛中进行所得偶氮染料的热稳定性和分解研究。从加热的样品放出的气体记录在FTIR光谱上。偶氮染料在空气中的分解连续五个阶段发生。所述的pK 一个的物质的电离常数在乙醇-水混合物，测定（1：1 v / v）对由分光法的装置和被认为是等于0.41的pK A1和9.59为pK值 A2。使用分光光度法，对使用新试剂测定痕量有毒金属离子的方法进行了表征，并计算了检出限。