2-(羧基甲基硫代)-4,6-二甲基嘧啶一水合物 | 55749-30-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 2-(羧基甲基硫代)-4,6-二甲基嘧啶一水合物
• 中文别名: (4,6-二甲基-嘧啶-2-基巯基)乙酸；2-(羧基甲基硫代)-4,6-二甲基嘧啶 一水合物
• 英文名称: 4,6-dimethyl-2-(carboxymethylthio)pyrimidine
• 英文别名: (4,6-Dimethyl-2-pyrimidinylthio)acetic Acid；2-[(4,6-dimethylpyrimidin-2-yl)thio]acetic acid；2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid；2-((4,6-dimethylpyrimidinyl)thio)acetic acid；(4,6-Dimethyl-pyrimidin-2-ylmercapto)-essigsaeure；(4,6-dimethyl-pyrimidin-2-ylmercapto)-acetic acid；2-[(4,6-dimethylpyrimidinyl)-2-thio]acetic acid；[(4,6-dimethylpyrimidin-2-yl)thio]acetic acid；Acetic acid, (4,6-dimethylpyrimidin-2-ylthio)-；2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetic acid
• CAS: 55749-30-9
• 化学式: C₈H₁₀N₂O₂S
• mdl: MFCD00039707
• 分子量: 198.246
• InChiKey: ZISGTWODACVVLQ-UHFFFAOYSA-N

物化性质

• 熔点：
  128-131 °C
• 沸点：
  378.5±30.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  88.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933599090
• 安全说明：
  S24/25

SDS

Name:	2-(Carboxymethylthio)-4 6-dimethylpyrimidine monohydrate 99% Material Safety Data Sheet
Synonym:	[(4,6-Dimethylpyrimidine-2-yl)thio]acetic acid; 2-Pyrimidinethioacetic acid, 4,6-dimethyl-; 4,6-Dimethylpyrimidin-2-ylmercaptoacetic acid; Acetic acid, (4,6-dimethylpyrimidin-2-ylthio)
CAS:	55749-30-9

Section 1 - Chemical Product MSDS Name:2-(Carboxymethylthio)-4 6-dimethylpyrimidine monohydrate 99% Material Safety Data Sheet
Synonym:[(4,6-Dimethylpyrimidine-2-yl)thio]acetic acid; 2-Pyrimidinethioacetic acid, 4,6-dimethyl-; 4,6-Dimethylpyrimidin-2-ylmercaptoacetic acid; Acetic acid, (4,6-dimethylpyrimidin-2-ylthio)

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
55749-30-9	2-(Carboxymethylthio)-4,6-dimethylpyri	99	259-790-2

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
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: Immediately 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.
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:
Sweep up, then place into a suitable container for disposal. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. 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# 55749-30-9: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: off-white
Odor: None reported.
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: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C8H10N2O2S.H2O
Molecular Weight: 216.27

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 55749-30-9: AH1850000 LD50/LC50:
Not available.
Carcinogenicity:
2-(Carboxymethylthio)-4,6-dimethylpyrimidine monohydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
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# 55749-30-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 55749-30-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 55749-30-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-(羧基甲基硫代)-4,6-二甲基嘧啶一水合物 在 sodium acetate 作用下， 以 乙醇 为溶剂， 生成 4-[5-(4,6-dimethyl-2-thiomethylpyrimidyl)-4-amino-1,2,4-triazol-3-yl]thioacetyl-3-(p-anisyl) sydnone
  参考文献：
  名称：

  Synthesis and Biological Study of Some Novel 4-[5-(4,6-Disubstituted-2-thiomethylpyrimidyl)-4′-amino-1,2,4- triazol-3′-yl] thioacetyl-3-arylsydnones

  摘要：

  A series of 4-[5-(4,6-disubstituted-2-thiomethyl pyrimidyl)-4'-amino-1,2-4-triazol-3'-yl]thioacetyl-3-arylsydnones 7a-i were synthesized by the reaction of 5-(4,6-disubstituted-2-thiomethylpyrimidyl)-4-amino-3-mercapto-1,2-4-triazoles 3 with 3-aryl-4-bromoacetyl sydnones 6 in an ethanol medium. The newly synthesized compounds 7a-i were screened for their antibacterial activity against E. coli and Serratia marcesens and for antibacterial activity against Aspergillus niger and Pencillium. Most of the tested compounds showed significant antifungal activity particularly against Pencillium at 10-mu g/mL concentration comparable with that of the standard drug Flukanazole.

  DOI：

  10.1080/10426500601161049
• 作为产物：
  描述：

  碘乙酸 、 4,6-二甲基-1H-嘧啶-2-硫酮盐酸盐 在 氢氧化钾 作用下， 以 水 为溶剂， 反应 1.0h， 以80%的产率得到2-(羧基甲基硫代)-4,6-二甲基嘧啶一水合物
  参考文献：
  名称：

  Synthesis of N-substituted 3-nitrophthalimides

  摘要：

  DOI：

  10.1007/bf02464197

文献信息

• Identification of Diketopiperazine-Containing 2-Anilinobenzamides as Potent Sirtuin 2 (SIRT2)-Selective Inhibitors Targeting the “Selectivity Pocket”, Substrate-Binding Site, and NAD⁺-Binding Site
  作者：Paolo Mellini、Yukihiro Itoh、Elghareeb E. Elboray、Hiroki Tsumoto、Ying Li、Miki Suzuki、Yukari Takahashi、Toshifumi Tojo、Takashi Kurohara、Yuka Miyake、Yuri Miura、Yuki Kitao、Masayuki Kotoku、Tetsuya Iida、Takayoshi Suzuki

  DOI：10.1021/acs.jmedchem.9b00255

  日期：2019.6.27

  NAD+-dependent deacetylase SIRT2 represents an attractive target for drug development. Here, we designed and synthesized drug-like SIRT2-selective inhibitors based on an analysis of the putative binding modes of recently reported SIRT2-selective inhibitors and evaluated their SIRT2-inhibitory activity. This led us to develop a more drug-like diketopiperazine structure as a "hydrogen bond (H-bond) hunter"

  NAD +依赖性脱乙酰基酶SIRT2代表了药物开发的诱人靶标。在这里，我们基于对最近报道的SIRT2选择性抑制剂的推定结合模式的分析，设计并合成了药物样SIRT2选择性抑制剂，并评估了其对SIRT2的抑制活性。这导致我们开发了一种更像药物的二酮哌嗪结构，作为“氢键（H键）猎人”，以靶向SIRT2的底物结合位点为目标。预期占据SIRT2的“选择性口袋”的二酮哌嗪和2-苯胺基苯甲酰胺的共轭物硫酰胺53表现出有效的SIRT2选择性抑制作用。SIRT2被53抑制是通过形成53-ADP-核糖缀合物来介导的，这表明53是针对“选择性口袋”的基于机制的抑制剂，底物结合位点和NAD +结合位点。此外，有53个对乳腺癌细胞显示出有效的抗增殖活性，并促进Neuro-2a细胞的神经突向外生长。这些发现应该为癌症和神经系统疾病的新型治疗剂的发现铺平道路。
• 一类石蒜碱衍生物及其药物组合物和用途
  申请人：山东达因海洋生物制药股份有限公司

  公开号：CN110759927B

  公开（公告）日：2021-03-12

  本发明属于医药领域，涉及一类如式(Ⅰ)所示的石蒜碱衍生物及其药学上可接受的盐，其制备方法、药物组合物及其应用。所述的石蒜碱衍生物具有明显的抗病毒活性，可用于治疗手足口病等病毒性疾病。
• LYCORINE DERIVATIVE, AND PHARMACEUTICAL COMPOSITION AND USE THEREOF
  申请人：SHANDONG DYNE MARINE BIOPHARMACEUTICAL CO., LTD

  公开号：US20210206777A1

  公开（公告）日：2021-07-08

  A lycorine derivative of Formula (I), and a pharmaceutically acceptable salt, a preparation method, a pharmaceutical composition and use thereof wherein the lycorine derivative has obvious antiviral activity and is useful in the treatment of viral diseases such as hand-foot-mouth disease.

  一种公式（I）的利可林衍生物，以及其药用盐、制备方法、药物组合物和用途，其中该利可林衍生物具有明显的抗病毒活性，并可用于治疗手足口病等病毒性疾病。
• Syntheses, crystal structures and electrochemical properties of Zn(II), Ag(I) and Cu(II) complexes based on 2-[(4,6-dimethylpyrimidinyl)-2-thio] acetic acid
  作者：Degang Ding、Lixia Xie、Yaoting Fan、Yuling Wang、Hongwei Hou

  DOI：10.1016/j.molstruc.2008.09.020

  日期：2009.2

  cavity architecture through hydrogen bonds and π–π interaction. The crystal structure of (AgL) n ( 2 ) consists of two-dimensional brick-wall framework. [Cu 2 L 4 (CH 3 OH) 2 ]·3CH 3 OH ( 3 ) contains dinuclear copper units, which are bridged by four acetate groups. Electrochemical behaviors have been systematically investigated by different electrochemical methods. Complex 3 shows a pair of quasi-reversible

  摘要 制备了三种基于 2-[(4,6-二甲基嘧啶基)-2-硫代] 乙酸 (HL) 和 Zn(II)、Ag(I) 和 Cu(II) 盐的无机-有机超分子网络，并在结构上用单晶 X 射线衍射表征。单核配合物[ZnL 2 (1,2-DAP)]·2H 2 O ( 1 ) (1,2-DAP = 1,2-二氨基丙烷) 通过氢键和π-π 相互作用表现出三维空腔结构。(AgL) n ( 2 ) 的晶体结构由二维砖墙框架组成。[Cu 2 L 4 (CH 3 OH) 2 ]·3CH 3 OH ( 3 ) 含有双核铜单元，由四个乙酸酯基团桥接。电化学行为已经通过不同的电化学方法进行了系统的研究。配合物 3 显示出一对准可逆氧化还原峰。电极过程由扩散控制。3的扩散系数(D)约为10 -6 cm 2 s -1 。电子转移数 (n) 和转移系数 (α) 分别为 2 和 0.33。
• Lingappa; Girisha; Kalluraya, Balakrishna, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2008, vol. 47, # 12, p. 1858 - 1864
  作者：Lingappa、Girisha、Kalluraya, Balakrishna、Satheesh Rai、Kumari, Nalilu Suchetha

  DOI：——

  日期：——