3-(1H-四唑-1-基)苯胺盐酸盐 | 14213-12-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-(1H-四唑-1-基)苯胺盐酸盐
• 中文别名: 3-(1,2,3,4-四唑-1-基)苯胺；[3-(1H-四唑-1-基)苯基]胺盐酸盐；[3-(四唑-1-基)苯基]胺；3-(1-四唑基)苯胺；3-(四唑-1-基)苯胺
• 英文名称: 3-(tetrazol-1-yl)phenylamine
• 英文别名: 3-(1H-tetrazol-1-yl)aniline；3-tetrazol-1-yl-aniline；1-(3-aminophenyl)-1H-tetrazole；3-(tetrazol-1-yl)aniline
• CAS: 14213-12-8
• 化学式: C₇H₇N₅
• mdl: MFCD02746183
• 分子量: 161.166
• InChiKey: YXWXLBHIUVBLIH-UHFFFAOYSA-N

物化性质

• 沸点：
  393.7±44.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 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：
  69.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(1H-Tetrazol-1-yl)aniline
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: 3-(1H-Tetrazol-1-yl)aniline
CAS number: 14213-12-8

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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.
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: C7H7N5
Molecular weight: 161.2

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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.

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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：

  3-(1H-四唑-1-基)苯胺盐酸盐 在 氢氧化钾 、 sodium azide 作用下， 以 溶剂黄146 、 二甲基亚砜 、 异丙醇 为溶剂， 反应 6.0h， 生成 N,N'-m-phenylene-di-carbamonitrile
  参考文献：
  名称：

  Synthesis and properties of phenylenebis-1H-tetrazoles

  摘要：

  DOI：

  10.1007/bf00476984
• 作为产物：
  描述：

  1-(3-硝基苯基)-1H-四唑 在 氮 、 钯 作用下， 以 甲醇 为溶剂， 反应 3.08h， 以to yield a light gray solid (7.66 g, 91%)的产率得到3-(1H-四唑-1-基)苯胺盐酸盐
  参考文献：
  名称：

  C-Kit Modulators And Methods Of Use

  摘要：

  本发明提供了用于调节蛋白激酶酶活性以调节细胞活动（如增殖、分化、程序性细胞死亡、迁移和化学侵袭）的化合物。更具体地，本发明提供了用于调节c-Kit激酶活性的化合物以及利用这些化合物和制药组合物治疗由c-Kit活性介导的疾病的方法。

  公开号：

  US20080096892A1

文献信息

• Efficient reduction of nitro compounds and domino preparation of 1-substituted-1<i>H</i>-1,2,3,4-tetrazoles by Pd(<scp>ii</scp>)-polysalophen coated magnetite NPs as a robust versatile nanocomposite
  作者：DaPeng Xu、Meilu Xiong、Milad Kazemnejadi

  DOI：10.1039/d1ra01164b

  日期：——

  A new, versatile, and green methodology has been developed for the efficient NaBH4-reduction of nitroarenes as well as the domino/reduction MCR preparation of 1-substituted-1H-1,2,3,4-tetrazoles using Pd(II)-polysalophen coated magnetite NPs as an efficient heterogeneous magnetically recyclable nanocatalyst. Polysalophen was firstly prepared based on a triazine framework with a high degree of polymerization

  开发了一种新的、通用的、绿色的方法，用于有效的 NaBH 4还原硝基芳烃以及使用 Pd( II)的多米诺/还原 MCR 制备 1-取代-1 H -1,2,3,4-四唑)-聚salophen涂覆的磁铁矿纳米颗粒作为一种高效的非均相磁性可回收纳米催化剂。首先以高聚合度的三嗪骨架为基础制备了聚salophen，然后与Pd离子配位，最后将所得杂化物固定在磁铁矿纳米粒子上。通过各种仪器和分析方法对催化剂进行了表征，包括GPC、DLS、N 2吸附-解吸、TGA、VSM、TEM、HRTEM、EDX、XPS、XRD 和ICP 分析。该催化剂具有双重功能，包括通过多米诺骨牌协议一步完成硝基芳烃的还原和四唑环的构建。硝基还原和由硝基化合物直接制备 1-取代-1 H -1,2,3,4-四唑均获得了高至优异的产率。通过原位XPS 和原位DLS 以及多个对照实验深入了解了该机制。对催化剂的可回收性进行了 6 个连续
• [EN] NOVEL KINASE INHIBITORS<br/>[FR] NOUVEAUX INHIBITEURS DE KINASES
  申请人：ORIGENIS GMBH

  公开号：WO2014060113A1

  公开（公告）日：2014-04-24

  The present invention relates to novel compounds of formula (I) that are capable of inhibiting one or more kinases, especially SYK (Spleen Tyrosine Kinase), LRRK2 (Leucine-rich repeat kinase 2) and/or MYLK (Myosin light chain kinase) or mutants thereof. The compounds find applications in the treatment of a variety of diseases. These diseases include autoimmune diseases, inflammatory diseases, bone diseases, metabolic diseases, neurological and neurodegenerative diseases, cancer, cardiovascular diseases, allergies, asthma, alzheimer's disease, parkinson's disease, skin disorders, eye diseases, infectious diseases and hormone-related diseases.

  本发明涉及一种具有公式（I）的新化合物，能够抑制一个或多个激酶，特别是SYK（脾酪氨酸激酶）、LRRK2（富含亮氨酸重复的激酶2）和/或MYLK（肌球蛋白轻链激酶）或其突变体。这些化合物在治疗多种疾病中发挥作用。这些疾病包括自身免疫疾病、炎症性疾病、骨疾病、代谢性疾病、神经和神经退行性疾病、癌症、心血管疾病、过敏、哮喘、阿尔茨海默病、帕金森病、皮肤疾病、眼部疾病、传染病和激素相关疾病。
• [EN] SUBSTITUTED PYRROLOPYRIMIDINES<br/>[FR] PYRROLOPYRIMIDINES SUBSTITUÉES
  申请人：BAYER PHARMA AG

  公开号：WO2013174743A1

  公开（公告）日：2013-11-28

  The present invention relates to substituted pyrrolopyrimidine compounds general formula I : in which A, X, R1, R2, m and n are as described and defined herein, to methods of preparing said compounds, to intermediate compounds useful for preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds and to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, in particular of a hyper-proliferative and/or angiogenesis disorder, as a sole agent or in combination with other active ingredients.

  本发明涉及一般式I的取代吡咯吡嘧啶化合物，其中A、X、R1、R2、m和n如本文所述和定义，以制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包含所述化合物的药物组合物和配方，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是治疗或预防高增殖和/或血管生成障碍的疾病，作为唯一药剂或与其他活性成分组合使用。
• [EN] CARBON NITRIDE CATALYSTS FOR CO2 ACTIVATION<br/>[FR] CATALYSEURS AU NITRURE DE CARBONE POUR L'ACTIVATION DE CO2
  申请人：SABIC GLOBAL TECHNOLOGIES BV

  公开号：WO2019021181A1

  公开（公告）日：2019-01-31

  Metal modified 2-D and 3-D tetrazole-based carbon nitride materials, method of making and method of use are described. The materials include a catalytic metal, preferably Fe or Ru, and have a nitrogen to carbon ratio of between 1.36 and 2.35. The materials can be used as a catalyst for oxidation of hydrocarbons using CO2, or a mixture of CO2 and O2, as a mild oxidant.

  描述了金属改性的基于2D和3D四唑基碳氮材料的制备方法和使用方法。这些材料包括一个催化金属，最好是Fe或Ru，并且氮碳比在1.36和2.35之间。这些材料可用作在使用CO2或 和O2混合物作为温和氧化剂时氢化碳化合物的催化剂。
• [EN] PYRAZOLO[4,3-D]PYRIMIDINES AS KINASE INHIBITORS<br/>[FR] PYRAZOLO[4,3-D]PYRIMIDINES UTILES EN TANT QU'INHIBITEURS DE KINASES
  申请人：ORIGENIS GMBH

  公开号：WO2014060112A1

  公开（公告）日：2014-04-24

  The present invention relates to novel compounds of formula (I) that are capable of inhibiting one or more kinases, especially SYK (Spleen Tyrosine Kinase), LRRK2 (Leucine-rich repeat kinase 2) and/or MYLK (Myosin light chain kinase) or mutants thereof. The compounds find applications in the treatment of a variety of diseases. These diseases include autoimmune diseases, inflammatory diseases, bone diseases, metabolic diseases, neurological and neurodegenerative diseases, cancer, cardiovascular diseases, allergies, asthma, alzheimer's disease, parkinson's disease, skin disorders, eye diseases, infectious diseases and hormone-related diseases.

  本发明涉及具有式（I）的新化合物，其能够抑制一个或多个激酶，特别是SYK（脾酪氨酸激酶）、LRRK2（富含亮氨酸重复的激酶2）和/或MYLK（肌球蛋白轻链激酶）或其突变体。这些化合物可用于治疗多种疾病。这些疾病包括自身免疫疾病、炎症性疾病、骨疾病、代谢性疾病、神经和神经退行性疾病、癌症、心血管疾病、过敏、哮喘、阿尔茨海默病、帕金森病、皮肤疾病、眼部疾病、传染病和激素相关疾病。