2-(1H-四唑-1-基)苯胺 | 14210-51-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-(1H-四唑-1-基)苯胺
• 英文名称: 2-(1H-tetrazol-1-yl)aniline
• 英文别名: 2-(tetrazol-1-yl)phenylamine；2-(tetrazol-1-yl)aniline
• CAS: 14210-51-6
• 化学式: C₇H₇N₅
• mdl: MFCD08059719
• 分子量: 161.166
• InChiKey: SZZQSRGQFXNPLZ-UHFFFAOYSA-N

物化性质

• 熔点：
  98-99 °C
• 沸点：
  366.1±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

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-(1H-Tetrazol-1-Yl)Aniline
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 161,17 g/mol
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
No special environmental precautions required.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
No special environmental precautions required.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation rate No data available
i) Flammability (solid, gas) No data available
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure No data available
l) Vapour density No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition No data available
temperature
q) Decomposition No data available
temperature
r) Viscosity No data available
s) Explosive properties No data available
t) Oxidizing properties No data available
Other safety information
No data available

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SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
No data available
Hazardous decomposition products
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
No data available
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
Germ cell mutagenicity
No data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
No data available
Specific target organ toxicity - single exposure
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available

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SECTION 12: Ecological information
Toxicity
No data available
Persistence and degradability
No data available
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Further information
Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  2-(1H-四唑-1-基)苯胺 在 三乙胺 、 三氯氧磷 作用下， 以 四氢呋喃 为溶剂， 反应 0.75h， 生成 1-(2-isocyanophenyl)-1H-tetrazole
  参考文献：
  名称：

  可见光光氧化还原催化合成高功能多环喹喔啉衍生物

  摘要：

  已经开发了一种温和而简便的方法来制备高度官能化的吡咯并[1,2-a]喹喔啉和其他富含氮的杂环，每个杂环均含有喹喔啉核心或其类似物。该新方法具有邻位取代的芳基异氰化物与苯基碘（III）二羧酸盐试剂生成的自由基的可见光诱导的脱羧自由基偶联，并具有出色的官能团相容性。已经制备了多种喹喔啉杂环。最后，在三步连续流系统中，通过串联在线异氰酸酯的形成和光化学环化的集成，对这些多环化合物进行了望远镜制备。

  DOI：

  10.1002/anie.201408522
• 作为产物：
  描述：

  2-硝基苯胺 在 sodium azide 、 tin(II) chloride dihdyrate 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 13.5h， 生成 2-(1H-四唑-1-基)苯胺
  参考文献：
  名称：

  可见光光氧化还原催化合成高功能多环喹喔啉衍生物

  摘要：

  已经开发了一种温和而简便的方法来制备高度官能化的吡咯并[1,2-a]喹喔啉和其他富含氮的杂环，每个杂环均含有喹喔啉核心或其类似物。该新方法具有邻位取代的芳基异氰化物与苯基碘（III）二羧酸盐试剂生成的自由基的可见光诱导的脱羧自由基偶联，并具有出色的官能团相容性。已经制备了多种喹喔啉杂环。最后，在三步连续流系统中，通过串联在线异氰酸酯的形成和光化学环化的集成，对这些多环化合物进行了望远镜制备。

  DOI：

  10.1002/anie.201408522

文献信息

• Lead identification and structure–activity relationships of heteroarylpyrazole arylsulfonamides as allosteric CC-chemokine receptor 4 (CCR4) antagonists
  作者：Afjal H. Miah、Royston C. B. Copley、Daniel O'Flynn、Jonathan M. Percy、Panayiotis A. Procopiou

  DOI：10.1039/c3ob42443j

  日期：——

  A knowledge-based library of aryl 2,3-dichlorophenylsulfonamides was synthesised and screened as human CCR4 antagonists, in order to identify a suitable hit for the start of a lead-optimisation programme. X-ray diffraction studies were used to identify the pyrazole ring as a moiety that could bring about intramolecular hydrogen bonding with the sulfonamide NH and provide a clip or orthogonal conformation that was believed to be the preferred active conformation. Replacement of the core phenyl ring with a pyridine, and replacement of the 2,3-dichlorobenzenesulfonamide with 5-chlorothiophenesulfonamide provided compound 33 which has excellent physicochemical properties and represents a good starting point for a lead optimisation programme. Electronic structure calculations indicated that the preference for the clip or orthogonal conformation found in the small molecule crystal structures of 7 and 14 was in agreement with the order of potency in the biological assay.

  基于知识的芳基2,3-二氯苯磺酰胺类化合物库被合成并筛选为人CCR4拮抗剂，旨在确定一个适合作为先导优化计划起点的候选化合物。X射线衍射研究用于鉴定吡唑环为一个可以通过分子内氢键与磺酰胺NH结合并提供被认为是优选活性构象的夹子或正交构象的基团。用吡啶替换核心苯环，并用5-氯噻吩磺酰胺替换2,3-二氯苯磺酰胺得到了化合物33，其具有优异的物化性质，并代表了一个良好的先导优化计划起点。电子结构计算表明，小分子晶体结构中发现的夹子或正交构象的偏好与生物测定中的效力顺序一致。
• Application of the Pictet–Spengler reaction to aryl amine substrates linked to deactivated aromatic heterosystems
  作者：B. Saha、S. Sharma、D. Sawant、B. Kundu

  DOI：10.1016/j.tet.2008.07.003

  日期：2008.9

  Three new substrates with an aryl amine moiety attached to quinoxalines, triazoles and tetrazoles either via C or N have been used for the Pictet–Spengler reaction. The substrates have been designed by applying the concept of ‘aryl amine attached to a deactivated heteroaromatic ring’ in a manner to facilitate endo cyclization. This is in contrast to the substrates used traditionally and reported earlier

  Pictet-Spengler反应使用了三种新的具有芳胺部分的底物，这些底物通过C或N与喹喔啉，三唑和四唑连接。通过应用“连接到失活杂芳环上的芳基胺”的概念来设计底物，以利于内环化。这与传统上使用并由我们较早报道的底物相反，该底物分别基于脂族胺或芳基胺，并与活化的杂环相连。三种底物与醛的Pictet-Spengler缩合反应导致了迄今为止尚未报道的新型富N多杂环体系的合成。我们改良后的策略为设计具有通过C或N连接至失活或活化杂环特权结构的芳基胺的新型底物提供了可能性，而后者又可用于合成新型稠合多杂环骨架。
• [EN] SELECTIVE INDAZOLE LRRK2 INHIBITORS AND METHODS FOR USE THEREOF<br/>[FR] INHIBITEURS SÉLECTIFS D'INDAZOLE LRRK2 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：UNIV LELAND STANFORD JUNIOR

  公开号：WO2022271840A1

  公开（公告）日：2022-12-29

  Indazole compounds are provided that are selective inhibitors of human LRRK2.

  提供了选择性抑制人类LRRK2的吲唑化合物。
• Cu(II)/Triazine-Based Dendrimer as an Efficacious Recoverable Nano-catalyst for the Preparation of 1-Substituted-1<i>H</i>-1,2,3,4-Tetrazoles under Solventless Conditions
  作者：Samaneh Javdan、Farid Moeinpour、Fatemeh S. Mohseni-Shahri

  DOI：10.1080/00304948.2022.2057143

  日期：2022.7.4

  Published in Organic Preparations and Procedures International: The New Journal for Organic Synthesis (Vol. 54, No. 4, 2022)

  （2022 年）。Cu(II)/三嗪基树枝状大分子作为一种有效的可回收纳米催化剂用于在无溶剂条件下制备 1-取代的 1H-1,2,3,4-四唑。国际有机制剂和程序。领先于印刷。
• Use of a chemical mechanical polishing (CMP) composition for polishing of cobalt comprising substrates
  申请人：BASF SE

  公开号：US10899945B2

  公开（公告）日：2021-01-26

  Use of a chemical mechanical polishing (CMP) composition (Q) for chemical mechanical polishing of a substrate (S) comprising (i) cobalt and/or (ii) a cobalt alloy and (iii) Ti N and/or TaN, wherein the CMP composition (Q) comprises (E) Inorganic particles (F) at least one organic compound comprising an amino-group and an acid group (Y), wherein said compound comprises n amino groups and at least n+1 acidic protons, wherein n is a integer≥1. (G) at least one oxidizer in an amount of from 0.2 to 2.5 wt.-% based on the total weight of the respective CMP composition, (H) an aqueous medium wherein the CMP composition (Q) has a pH of more than 6 and less than 9.

  一种化学机械抛光(CMP)组合物(Q)，用于对包含(i)钴和/或(ii)钴合金和(iii)Ti N和/或TaN的基体(S)进行化学机械抛光，其中所述CMP组合物(Q)包含 (E) 无机颗粒 (F) 至少一种包含氨基和酸基(Y)的有机化合物，其中所述化合物包含n个氨基和至少n+1个酸性质子，其中n为整数≥1。(G) 至少一种氧化剂，其用量为 0.2 至 2.5 wt.- %，以混合物总重量为基准。(H) 一种水介质，其中 CMP 组合物 (Q) 的 pH 值大于 6 但小于 9。