乙基 2-氨基-2-氰基乙酸酯 4-甲基苯硫nate | 37842-58-3

• 物质功能分类: 化学试剂 - 有机试剂
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 乙基 2-氨基-2-氰基乙酸酯 4-甲基苯硫nate
• 中文别名: 氨基氰基乙酸乙酯对甲苯磺酸盐；乙基2-氨基-2-氰基乙酸酯4-甲基苯硫nate
• 英文名称: ethyl aminocyanoacetate 4-toluenesulfonate
• 英文别名: ethyl 2-amino-2-cyanoacetate p-toluenesulfonic acid salt；ethyl 2-amino-2-cyanoacetate p-toluenesulfonate salt；cyanoglycine p-toluenesulfonic acid salt；1-cyano-2-ethoxy-2-oxoethanaminium 4-methylbenzenesulfonate；1-cyano-2-ethoxy-2-oxoethanaminium 4-toluenesulfonate；ethyl 2-amino-2-cyanoacetate 4-methylbenzenesulfonate；aminocyanoacetic acid ethyl ester tosylate；ethyl 3-nitriloalaninate tosylate salt；ethyl aminocyanoacetate tosylate；Ethyl α-amino-α-cyanoacetate p-toluene sulphonate；(1-Cyano-2-ethoxy-2-oxoethyl)azanium;4-methylbenzenesulfonate
• CAS: 37842-58-3
• 化学式: C₅H₈N₂O₂*C₇H₈O₃S
• 分子量: 300.335
• InChiKey: IJPUEWDLGXTFSX-UHFFFAOYSA-N

物化性质

• 熔点：
  118-120℃ (ethanol ethyl ether )

计算性质

• 辛醇/水分配系数(LogP)：
  0.64
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  139
• 氢给体数：
  2
• 氢受体数：
  7

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 2-amino-2-cyanoacetate mono(4-methylbenzenesulfonate)
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: Ethyl 2-amino-2-cyanoacetate mono(4-methylbenzenesulfonate)
CAS number: 37842-58-3

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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: C7H8O3S.C5H8N2O2
Molecular weight: 300.3

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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：

  乙基 2-氨基-2-氰基乙酸酯 4-甲基苯硫nate 在 sodium dithionite 、 氨 、 xanthine oxidase 作用下， 以 甲醇 、 水 、 乙酸酐 为溶剂， 反应 269.0h， 生成 6-p-tolyl-1H-pteridine-2,4-dione
  参考文献：
  名称：

  Meester, Johan W. G. De; Plas, Henk C. van der; Middelhoven, Wouter J., Journal of Heterocyclic Chemistry, 1987, vol. 24, p. 441 - 451

  摘要：

  DOI：
• 作为产物：
  描述：

  2-肟氰乙酸乙酯 在 sodium dithionite 、 碳酸氢钠 作用下， 以 乙醚 、 乙醇 、 水 为溶剂， 反应 1.75h， 生成 乙基 2-氨基-2-氰基乙酸酯 4-甲基苯硫nate
  参考文献：
  名称：

  多功能涂层配体功能化的纳米粒子的99mTc放射性标记和生物学评估

  摘要：

  放射性标记允许通过单光子发射计算机断层扫描（SPECT）或正电子发射断层扫描（PET）进行无创成像，以评估纳米结构的生物分布。在此，报道了用于金纳米颗粒（AuNPs）和量子点（QDs）的新的涂层配体的合成。该配体是多功能的。它结合了具有螯合功能的金属螯合物与生物载体。该概念允许将任何靶向功能与螯合剂偶联。给出了前列腺特异性膜抗原的实例。衍生化的NP可以一步一步直接用[ 99m Tc（OH 2）3（CO）3 ] +标记。特别是AuNPs是高度稳定的，这是体内研究的前提，不包括对生物分布数据的误解。将具有不同大小（核心直径为7和14 nm）的AuNP静脉内注射到携带LNCaP异种移植物的裸NMRI小鼠中。MicroSPECT图像显示两种探针均通过肝胆途径从血池中快速清除。7 nm AuNPs的骨吸收明显高于14 nm AuNPs。在体外用羟基磷灰石进一步证实了对骨矿物质的高亲和力。

  DOI：

  10.1002/chem.201405704

文献信息

• SUBSTITUTED SULFONYL AMIDES FOR CONTROLLING ANIMAL PESTS
  申请人：Bayer Aktiengesellschaft

  公开号：US20190269134A1

  公开（公告）日：2019-09-05

  The present invention relates to the use of a compound of the general formula (I) in which M and D have the meanings given in the description for controlling animal pests, in particular nematodes.

  本发明涉及使用一种具有一般式(I)的化合物，其中M和D具有描述中给出的含义，用于控制动物害虫，特别是线虫。
• [EN] ALKYNYL ALCOHOLS AND METHODS OF USE<br/>[FR] ALCOOLS D'ALCYNYLE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016135163A1

  公开（公告）日：2016-09-01

  The invention relates to compounds of formula (I), wherein Q, A1-A8, R4 and R5 are as described herein. Compounds of formula (I) and pharmaceutical compositions thereof are useful in the treatment of diseases and disorders in which undesired or over-activation of NF-kB signaling is observed.

  本发明涉及公式(I)的化合物，其中Q，A1-A8，R4和R5如本文所述。公式(I)的化合物及其药物组合物可用于治疗在NF-kB信号过度激活的疾病和失调。
• Synthesis and evaluation of anti-tubercular and antibacterial activities of new 4-(2,6-dichlorobenzyloxy)phenyl thiazole, oxazole and imidazole derivatives. Part 2
  作者：Xiaoyun Lu、Xiaobo Liu、Baojie Wan、Scott G. Franzblau、Lili Chen、Changlin Zhou、Qidong You

  DOI：10.1016/j.ejmech.2012.01.007

  日期：2012.3

  imidazole derivatives were synthesized. The derivatives were screened for in vitro anti-tubercular activities against Mycobacterium tuberculosis H37Rv using the Microplate Alamar Blue Assay (MABA), and antibacterial activities with agar dilution method against clinical S. aureus, E. coli, S. pneumoniae and penicilin-resistant S. pneumoniae. Among 15 compounds, several thiazole derivatives exhibited

  合成了一系列取代的4-（2,6-二氯苄氧基）苯基噻唑，恶唑和咪唑衍生物。衍生物筛选体外对抗结核活性的结核分枝杆菌H37Rv的使用微孔板阿尔玛蓝测定法（MABA），和抗菌活性与抗临床琼脂稀释法的金黄色葡萄球菌，大肠杆菌，小号。肺炎和抗青霉素的肺炎链球菌。肺炎。在15种化合物中，几种噻唑衍生物表现出良好的抗结核活性，MIC值在1μM和61.2μM之间，并且对S的活性强。肺炎MIC值小于0.134μM。这些研究表明噻唑支架可以作为新的有希望的模板，用于进一步完善作为抗结核和抗菌药物。
• α,β-Unsaturated β-Silyl Imide Substrates for Catalytic, Enantioselective Conjugate Additions:  A Total Synthesis of (+)-Lactacystin and the Discovery of a New Proteasome Inhibitor
  作者：Emily P. Balskus、Eric N. Jacobsen

  DOI：10.1021/ja061970a

  日期：2006.5.1

  Chiral (salen)Al mu-oxo dimer 1 catalyzes the highly enantioselective conjugate addition of carbon-centered nucleophiles to alpha,beta-unsaturated silyl imides. Allyldimethylsilane-substituted imide 4 was identified as an optimal substrate, undergoing addition reactions with a variety of nitrile nucleophiles in high yield and enantiomeric excess. The silicon-containing products are synthetically useful

  手性 (salen) Al mu-oxo 二聚体 1 催化碳中心亲核试剂与 α,β-不饱和甲硅烷基酰亚胺的高度对映选择性共轭加成。烯丙基二甲基硅烷取代的酰亚胺 4 被确定为最佳底物，与各种腈亲核试剂以高产率和对映体过量进行加成反应。含硅产品是合成上有用的手性构件，正如它们在强效蛋白酶体抑制剂 (+)-lactacystin (2) 的对映选择性全合成中的应用所证明的。将内酰胺 5a 加工成天然产物分 12 个步骤进行，总产率为 11%，并通过一个不寻常的螺β-内酯中间体 (11) 进行。
• Method for the production of aminocyanoacetamide
  申请人：Lonza Ltd.

  公开号：US05003099A1

  公开（公告）日：1991-03-26

  A large-scale industrial process for the production of aminocyanoacetamide is disclosed. A starting material is cyanoacetic acid ester, which is treated with a nitrous acid in a first step to a corresponding hydroxy-iminocyanoacetic acid ester. The hydroxy-iminocyanoacetic acid ester is then hydrogenated and, in a following step, treated with ammonia for obtaining the final product aminocyanoacetamide.

  揭示了一种用于生产氨基氰基乙酰胺的大规模工业过程。起始物质是氰乙酸酯，首先通过与亚硝酸反应得到相应的羟基亚氨基氰基乙酸酯。然后对羟基亚氨基氰基乙酸酯进行氢化处理，并在随后的步骤中与氨反应，以获得最终产品氨基氰基乙酰胺。