5-(3-溴苯基)-1H-四氮唑 | 3440-99-1

• 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-(3-溴苯基)-1H-四氮唑
• 中文别名: 5-(3-溴苯基)-1H-四唑
• 英文名称: 5-(3-bromo-phenyl)-1H-tetrazole
• 英文别名: 5-(3-bromophenyl)-tetrazole；5-(3-bromophenyl)-2H-tetrazole
• CAS: 3440-99-1
• 化学式: C₇H₅BrN₄
• 分子量: 225.047
• InChiKey: UVKPUDRFBHSFJH-UHFFFAOYSA-N

物化性质

• 熔点：
  150-152°C
• 稳定性/保质期：
  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 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：
  54.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090
• 安全说明：
  S26,S36
• 储存条件：
  常温、避光、通风干燥处密封保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
5-(3-Bromophenyl)-1H-tetrazole
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
5-(3-Bromophenyl)-1H-tetrazole
Ingredient name:
CAS number: 3440-99-1

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H5BrN4
Molecular weight: 225.0

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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, hydrogen bromide.

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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-(3-溴苯基)-1H-四氮唑 在 2,4,6-三甲基吡啶 、 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 、 苯甲醚 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Synthesis and Characterization of a New Series of Blue Fluorescent 2,6-Linked 9,10-Diphenylanthrylenephenylene Copolymers and Their Application for Polymer Light-Emitting Diodes

  摘要：

  A series of new 9,10-diphenylanthracene-based, 2,6-linked blue-light-emitting copolymers bearing hole- or electron-transporter as well as bulky substituent were successfully synthesized. Photo-physical, thermal, electrochemical, and electroluminescence (EL) properties of these copolymers were studied and characterized. Bright and efficient blue fluorescence in the solid state was achieved by incorporating bulky substituent into the copolymer backbone. Both hole- and electron-transport-substituted copolymers apparently enhanced the electroluminescent performance of their polymeric light-emitting diodes (PLEDs). A diphenylvinyl-bearing copolymer (pDPV) PLED exhibited sky-blue EL (lambda(EL)(max) = 473 nm, CIEx,y = 0.16, 0.28) with peak luminous efficiency of 2.21 cd/A; a N-carbazole bearing copolymer (pCBZ) PLED displayed a blue EL (lambda(EL)(max) = 469 nm, CIEx,y = 0.15, 0.22) with peak luminous efficiency of 2.15 cd/A. OXD-7 (1,3-bis(2-(4-tert-butylphenyl)-1,3,4-oxadiazol-5-yl)benzene) as an electron-transporting dopant was found to improve the performance of PLED significantly. A better balanced hole/electron charge carrier was ascribed to electron-transporting, 1,3,4-oxadiazole-bearing copolymer (pOXD) PLED. It showed a very mild efficiency rolls off: only 0.13 cd/A luminous efficiency drops from current densities of 10-100 mA/cm(2), corresponding to EL brightness of 169-1558 cd/m(2).

  DOI：

  10.1021/ma100195m
• 作为产物：
  描述：

  间溴苯甲腈 在 叠氮基三甲基硅烷 、 二正丁基氧化锡 作用下， 以 1,4-二氧六环 为溶剂， 反应 0.83h， 以86%的产率得到5-(3-溴苯基)-1H-四氮唑
  参考文献：
  名称：

  针对抗生素抗性酶-Oxacillinase-48的聚焦片段文库：合成，结构评估和抑制剂设计

  摘要：

  当在医学界中治疗细菌感染时，β-内酰胺抗生素至关重要。然而，目前它们的效用受到β-内酰胺抗性的出现和扩散的威胁。对β-内酰胺抗生素最普遍的耐药机制是β-内酰胺酶的表达。克服由β-内酰胺酶引起的抗性的一种方法是开发β-内酰胺酶抑制剂，如今临床上已经批准了几种β-内酰胺酶抑制剂，例如阿维巴坦。我们的研究重点是oxacillinase-48（OXA-48），据报道该酶在世界范围内迅速传播，通常在大肠杆菌和肺炎克雷伯菌中得到鉴定。为了指导抑制剂的设计，我们使用了不同取代的3-芳基和3-杂芳基苯甲酸来探测OXA-48的活性位点，以进行有用的酶-抑制剂相互作用。在本研究中，合成了包含49个3-取代的苯甲酸衍生物的聚焦片段文库，并对其进行了生化表征。基于从33片段的酶复合物晶体学数据，片段可以被归类为R 1或R 2个可以通过总体结合构象相对于粘合剂到R的结合1和R 2亚胺培南的侧基。此外，发现了对未来抑

  DOI：

  10.1016/j.ejmech.2017.12.085
• 作为试剂：
  描述：

  间溴苯甲腈 、 氯化铵 、 叠氮化钠 在 氩 、 N,N-二甲基甲酰胺 、 水 、 盐酸 、 5-(3-溴苯基)-1H-四氮唑 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 以to obtain the title compound 5-(3-bromo-phenyl)-1H-tetrazole 8b (23 g) as a white solid的产率得到5-(3-溴苯基)-1H-四氮唑
  参考文献：
  名称：

  BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF

  摘要：

  公开了式(I)的双环取代的吡唑隆-偶氮衍生物或其药学上可接受的盐、水合物或溶剂化物，它们的制备方法，含有它们的药物组合物以及它们作为治疗剂的用途，特别是作为血小板生成素(TPO)类似物和作为血小板生成素受体激动剂的用途。在公式(I)中，取代基的定义与描述中定义的相同。

  公开号：

  US20130123507A1

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Copper(II)-faciliated synthesis of substituted thioethers and 5-substituted 1H-tetrazoles: Experimental and theoretical studies
  作者：Samaresh Layek、Bhumika Agrahari、Shuvankar Dey、Rakesh Ganguly、Devendra D. Pathak

  DOI：10.1016/j.jorganchem.2019.06.008

  日期：2019.9

  thermo-gravimetric (TG) analysis and Cyclic Voltammetry. The molecular structures of both complexes have also been determined by single crystal X-ray crystallography, which confirmed the coordination of Schiff base ligands through N, O donor atoms and distorted square planar geometry around the Cu(II) ion. Both complexes were found to be good homogeneous catalysts for the synthesis of a wide range of substituted

  通过Cu（CH 3 COO）2的反应合成了基于苯甲酰肼的席夫碱连接的两种新的铜（II）配合物[Cu（L 1）2 ] （1）和[Cu（L 2）2 ] （2）。 ·具有各自的席夫碱配体1-[（4-硝基苯基）亚乙基]苯并酰肼（HL 1）或1-[（4-甲氧基苯基）亚乙基]苯并酰肼（HL 2）的H 2 O）。两种配合物均被分离为绿色固体，并通过元素分析，FT-IR，EPR，热重（TG）分析和循环伏安法进行了全面表征。两种配合物的分子结构也已通过单晶X射线晶体学测定，这证实了席夫碱配体通过N，O供体原子的配位和Cu（II）离子周围扭曲的正方形平面几何结构。发现这两种配合物都是合成大量取代硫醚和5-取代1 H的良好均相催化剂-四唑在低催化剂负载量（0.5摩尔％）下的收率分别为92％和93％。从DFT计算中可以看出，结合角和距离与实验结果相吻合。根据DFT研究计算得出，HOMO和LUMO之间的能量差分别为复合物1和复合物2的5
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Coupling of <i>N</i>-tosylhydrazones with tetrazoles: synthesis of 2-β-<scp>d</scp>-glycopyranosylmethyl-5-substituted-2<i>H</i>-tetrazole type glycomimetics
  作者：Tímea Kaszás、Ivett Cservenyák、Éva Juhász-Tóth、Andrea E. Kulcsár、Paola Granatino、Ulf J. Nilsson、László Somsák、Marietta Tóth

  DOI：10.1039/d0ob02248a

  日期：——

  The first tosylhydrazone-tetrazole coupling provides a straightforward access to a new type of glycomimetics with exclusive regioselectivity.

  第一次甲磺酰肼-四唑偶联反应为一种具有独特区域选择性的新型糖类模拟物提供了一种直接途径。
• Synthesis and crystal structures of salen-type Cu(<scp>ii</scp>) and Ni(<scp>ii</scp>) Schiff base complexes: application in [3+2]-cycloaddition and A³-coupling reactions
  作者：Bhumika Agrahari、Samaresh Layek、Rakesh Ganguly、Devendra D. Pathak

  DOI：10.1039/c8nj01718b

  日期：——

  synthesis of two new salen-type Schiff base complexes of the type [Cu(L)]·0.5H2O, 1, and [Ni(L)], 2, from the reaction of a 6,6′-[(1E,1′E)-(cyclohexane-1,2-diylbis(azanylylidene))bis(methanylylidene)bis(3-(diethylamino)phenol)] salen-type Schiff base ligand (H2L) with Cu(OAc)2·H2O and Ni(OAc)2·4H2O in methanol at room temperature, respectively, is described. The complexes are isolated as coloured crystalline

  的类型的两个新的沙仑型席夫碱配合物[铜（L）]·0.5H的合成2 O，1，和[镍（L）]，2，从的6,6'的反应- [（ 1 ë，1' ë） - （环己烷-1,2-二基二（azanylylidene））双（methanylylidene）双（3-（二乙基氨基）苯酚）]沙仑型席夫碱配体（H 2 L）与铜（OAC）2 ·H 2 O和Ni（OAc）2 ·4H 2描述了分别在室温下在甲醇中的O。将该配合物分离为有色结晶固体，并通过元素分析，FT-IR光谱，UV-可见光谱和单晶X射线衍射研究对其进行表征。具有g iso = 2.076的配合物1的顺磁性质已通过EPR研究得到证实，这表明配合物的方形平面几何形状发生了扭曲。与此相反，发现镍络合物本质上是抗磁性的，并且另外通过1 H NMR表征。配合物1和2的晶体结构证实了两种配合物的扭曲的正方形平面几何形状。综合大楼1被发现是一种较好的催化剂，可通过[3