氰基亚胺基二硫代甲酸甲酯单钾盐 | 10191-61-4

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机钾
• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 中文名称: 氰基亚胺基二硫代甲酸甲酯单钾盐
• 英文名称: potassium S-methyl N-cyanocarbamodithioate
• 英文别名: potassium methyl cyanimidodithiocarbonate；cyanimidodithiocarbonic acid S-methyl ester S-potassium salt；Potassium cyano[(methylsulfanyl)methanethioyl]azanide；potassium;cyano(methylsulfanylcarbothioyl)azanide
• CAS: 10191-61-4
• 化学式: C₃H₃N₂S₂*K
• 分子量: 170.301
• InChiKey: CKLNMNNPBUUYIQ-UHFFFAOYSA-M

物化性质

• 熔点：
  210-212 °C
• 密度：
  1.744 g/cm3
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  -2.26
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  62.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090
• 储存条件：
  存于阴凉干燥处

SDS

Name:	Cyanimidodithiocarbonic Acid Monomethyl Ester Monopotassium Salt, 98% Material Safety Data Sheet
Synonym:	None.
CAS:	10191-61-4

Section 1 - Chemical Product MSDS Name: Cyanimidodithiocarbonic Acid Monomethyl Ester Monopotassium Salt, 98% Material Safety Data Sheet
Synonym: None.

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
10191-61-4	Cyanimidodithiocarbonic Acid Monomethy	98%	unlisted

+++++
Hazard Symbols: XN

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated. Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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SECTION 4 - FIRST AID MEASURES
Eyes:
Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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SECTION 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation.

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SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Avoid contact with skin and eyes. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 10191-61-4: Personal Protective Equipment
Eyes:
Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Solid
Color: Not available.
Odor: Weak
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: slightly soluble in water
Specific Gravity/Density:
Molecular Formula: C3H3KN2S2
Molecular Weight: 170.28

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 10191-61-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Cyanimidodithiocarbonic Acid Monomethyl Ester Monopotassium Salt - Not listed by ACGIH, IARC, or NTP.

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SECTION 12 - ECOLOGICAL INFORMATION

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SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.

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SECTION 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material.

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SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 21/22 Harmful in contact with skin and if swallowed.
Safety Phrases:
S 28A After contact with skin, wash immediately with plenty of water. S 36/37 Wear suitable protective clothing and gloves. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 10191-61-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 10191-61-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 10191-61-4 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 2/19/1999 Revision #2 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  氰基亚胺基二硫代甲酸甲酯单钾盐 在 溴 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以95%的产率得到3-溴-5-甲基硫-1,2,4-噻二唑
  参考文献：
  名称：

  对有机硫氮环和硫氰聚合物（SCN）x的研究。

  摘要：

  报道了一系列1,2,4-噻二唑的合成和完整表征。（SCN）（x）已通过多种技术进行了研究，并将数据与1,2,4-噻二唑和1,2,4-二噻唑进行了比较。观察到的数据表明该聚合物由被氮原子连接的1,2,4-二噻唑环组成。对于（SCN）（x），MALDI-TOF质谱显示在1149处有一个母离子和一系列带有（SCN）（2）重复单元（116 m / z）的峰。该结果暗示（SCN）（2）可以是聚合物的单体单元。它的红外光谱显示一个非常宽的峰，最大峰在1134 cm（-1）处，与1,2,4-噻二唑和1,2,4-二噻唑化合物的环振动在同一区域中包含多个重叠峰。拉曼光谱在400-480 cm（-1）范围内的峰支持聚合物中二硫键单元的存在。固态（13）C NMR（99％（13）C标记）光谱由强度大约在187和184 ppm的两个等强度的单重态占据主导，且强度峰值在152-172 ppm范围内，大致相同范围包括1

  DOI：

  10.1002/chem.200501528
• 作为产物：
  描述：

  Dikaliumcyaniminomethandithiolat 以35%的产率得到
  参考文献：
  名称：

  GATTOW G.; KLAESER K., Z. ANORG. UND ALLG. CHEM. 1977, 434, 115-118

  摘要：

  DOI：

文献信息

• Beiträge zum reaktionsverhalten von derivaten der imidodithiokohlensäure—I
  作者：W. Walek、M. Pallas、M. Augustin

  DOI：10.1016/s0040-4020(01)93783-4

  日期：1976.1

  The reaction of potassium-alkyl-cyanoimidodithiocarbonate 1 with α-CH-acid halo compounds to 4-aminothiazoles 3, with monochloramine to 3-amino-1,2,4-thiadiazoles 5, and with α-halocarboxylic acid anilides to 4-thiazolidinones derivatives 12 is described. Characteristics of mass- and IR-spectra of the synthesized compounds are discussed.

  烷基烷基氰基氨基二硫代碳酸钾1与α-CH-酸卤代化合物反应成4-氨基噻唑3，一氯胺反应生成3-氨基-1,2,4-噻二唑5，与α-卤代羧酸酐反应成4-噻唑烷酮描述了导数12。讨论了合成化合物的质谱和红外光谱特征。
• 一种4-氨基-2-（甲硫基）噻唑-5-羧酸乙酯的合成方法
  申请人：苏州络森生物科技有限公司

  公开号：CN110407768A

  公开（公告）日：2019-11-05

  本发明属于医药中间体技术领域，涉及一种4‑氨基‑2‑(甲硫基)噻唑‑5‑羧酸乙酯的合成方法，包括将单氰胺水溶液和乙醇混合，加二硫化碳和氢氧化钾溶液反应，将析出固体抽滤干燥得到中间体A；将中间体A溶于乙醇和水混合溶液，滴加碘甲烷乙醇溶液反应，浓缩干燥后得到中间体B；将中间体B，氯乙酸乙酯和三乙胺在乙醇中回流反应，得到的溶液浓缩洗涤重结晶得到4‑氨基‑2‑(甲硫基)噻唑‑5‑羧酸乙酯。本发明的原料成本低，副产物少，收率高，适合放大生产。
• Synthesis and Pin1 inhibitory activity of thiazole derivatives
  作者：Hailong Zhao、Guonan Cui、Jing Jin、Xiaoguang Chen、Bailing Xu

  DOI：10.1016/j.bmc.2016.09.049

  日期：2016.11

  motifs in its substrate proteins and is a novel promising anticancer target. A series of new thiazole derivatives were designed and synthesized, and their inhibitory activities were measured against human Pin1 using a protease-coupled enzyme assay. Of all the tested compounds, a number of thiazole derivatives bearing an oxalic acid group at 4-position were found to be potent Pin1 inhibitors with IC50

  PIN1（蛋白质与NIMA1交互）是肽基脯氨酰顺-反异构酶（PPI酶），其特异性催化pSER的/苏氨酸-Pro的基序的酰胺键的构象转换在其底物蛋白，是一种有前途的新颖抗癌靶点。设计并合成了一系列新的噻唑衍生物，并使用蛋白酶偶联酶测定法测量了它们对人Pin1的抑制活性。在所有测试化合物中，发现许多在4位带有草酸基团的噻唑衍生物是有效的Pin1抑制剂，其IC 50值在低摩尔浓度下。分析了详细的构效关系，并分析了化合物10b的结合特征（IC 50使用CDOCKER程序预测了5.38μM）。这项研究的结果将为进一步优化噻唑衍生物作为有效的Pin1抑制剂提供有益的指导。
• Thiazolopyridine kinase inhibitors
  申请人：Connolly J. Peter

  公开号：US20060058341A1

  公开（公告）日：2006-03-16

  The present invention is directed to novel thiazolopyridines, pharmaceutical compositions thereof, and the use thereof as inhibitors of ATP-protein kinase interactions. The thiazolopyridine compounds have the following Formula (I):

  本发明涉及新型噻唑吡啶类化合物，其药物组成部分以及将其用作ATP-蛋白激酶相互作用抑制剂的用途。这些噻唑吡啶类化合物具有以下结构式（I）：
• NBS-mediated sequential one-pot synthesis of multifunctionalized thiazoles and thiophenes from 1,3-dicarbonyl compounds and mercaptonitrile salts
  作者：Laichun Luo、Lanlan Meng、Qi Sun、Zemei Ge、Runtao Li

  DOI：10.1016/j.tetlet.2013.11.014

  日期：2014.1

  A NBS-mediated sequential one-pot synthesis of multifunctionalized thiazoles and thiophenes from 1,3-dicarbonyl compounds and mercaptonitrile salts has been developed under mild conditions. This transformation involves sequential bromination/SN2 alkylation/Thorpe–Ziegler cyclization/regio-selective elimination of a –COR group, affording the desired products in moderate to good yields. The sequence

  由NBS介导的从1,3-二羰基化合物和硫醇腈盐开始的多官能噻唑和噻吩的顺序一锅法合成已经在温和的条件下进行。该转化涉及顺序溴化/ S N 2烷基化/索普-齐格勒环化/ -COR基团的区域选择性消除，以中等至良好的收率提供所需的产物。确定了-COR基团离去反应的顺序，并提出了可能的机制。