氨基硒脲 | 21198-79-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 氨基硒脲
• 英文名称: selenosemicarbazide
• 英文别名: hydrazine carboselenoamide；N'-aminocarbamimidoselenoic acid
• CAS: 21198-79-8
• 化学式: CH₅N₃Se
• 分子量: 138.031
• InChiKey: YDSSGSSJSXQRID-UHFFFAOYSA-N

物化性质

• 熔点：
  176 °C
• 沸点：
  248.9±23.0 °C(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)：
  -2.34
• 重原子数：
  5.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  64.07
• 氢给体数：
  3.0
• 氢受体数：
  3.0

安全信息

• 危险品标志：
  T,N-T,N
• 安全说明：
  S20/21,S28A,S45,S60,S61
• 危险类别码：
  R23/25,R50/53,R33
• 海关编码：
  2928000090
• 储存条件：
  存储于阴凉干燥处。

SDS

Name:	Selenosemicarbazide 98% Material Safety Data Sheet
Synonym:	SS
CAS:	21198-79-8

Section 1 - Chemical Product MSDS Name:Selenosemicarbazide 98% Material Safety Data Sheet
Synonym:SS

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
21198-79-8	Selenosemicarbazide	98	244-266-8

Hazard Symbols: T
Risk Phrases: 23/25 33

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Toxic by inhalation and if swallowed. Danger of cumulative effects.The toxicological properties of this material have not been fully investigated.Light sensitive.Moisture sensitive.
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:
Chronic selenium poisoning is characterized by loss of hair and nails, skin lesions, and abnormalities of the nervous system.

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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.
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. Do NOT get water inside containers. 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. Do not get water inside containers.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Store protected from light. Do not allow contact with water. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep away from metals. Store protected from moisture. Store protected from light.

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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# 21198-79-8: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: > 176 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: CH5N3Se
Molecular Weight: 138.03

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, light, dust generation, moisture.
Incompatibilities with Other Materials:
Strong oxidizing agents, moisture.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, selenium/selenium oxides.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 21198-79-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Selenosemicarbazide - 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
Shipping Name: SELENIUM COMPOUND, N.O.S.
Hazard Class: 6.1
UN Number: 3283
Packing Group: II
IMO
Shipping Name: SELENIUM COMPOUND, N.O.S.
Hazard Class: 6.1
UN Number: 3283
Packing Group: II
RID/ADR
Shipping Name: SELENIUM COMPOUND, N.O.S.
Hazard Class: 6.1
UN Number: 3283
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/25 Toxic by inhalation and if swallowed.
R 33 Danger of cumulative effects.
Safety Phrases:
S 20/21 When using do not eat, drink or smoke.
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# 21198-79-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 21198-79-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 21198-79-8 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：

  氨基硒脲 在 thiourea complexes of silver 、 sodium sulfite 作用下， 以 水 为溶剂， 生成 silver(I) selenide
  参考文献：
  名称：

  Velikanov; Ostrovskaya; Garina, Soviet progress in chemistry, 1983, vol. 49, # 7, p. 97 - 98

  摘要：

  DOI：
• 作为产物：
  描述：

  S-甲基异硫氨基脲盐酸盐 在 selenium 、 sodium tetrahydroborate 、 sodium carbonate 作用下， 以 乙醇 为溶剂， 反应 16.0h， 生成 氨基硒脲
  参考文献：
  名称：

  [EN] SELENIUM HETEROCYCLIC COMPOUNDS AND APPLICATION THEREOF
  [FR] COMPOSÉS HÉTÉROCYCLIQUES DE SÉLÉNIUM ET LEUR APPLICATION
  [ZH] 硒杂环类化合物及其应用

  摘要：

  一类硒杂环类化合物及其应用。具体公开式(Ⅱ)所示化合物及其药学上可接受的盐。

  公开号：

  WO2022083687A1

文献信息

• 大环类谷氨酰胺酶GLS1抑制剂或其可药用的盐、其制备方法及用途
  申请人：中国药科大学

  公开号：CN111440199B

  公开（公告）日：2023-02-24

  本发明涉及生物医药领域，具体包括一系列大环类谷氨酰胺酶的抑制剂、其合成方法以及医药用途，特别是作为预防或治疗谷氨酰胺酶相关疾病。同时发明人针对合成的化合物做了一系列的体外抗肿瘤活性评价，具体来说本发明大部分化合物对癌细胞均有良好的抑制活性。
• Novel 1,3,4-Selenadiazole-Containing Kidney-Type Glutaminase Inhibitors Showed Improved Cellular Uptake and Antitumor Activity
  作者：Zhao Chen、Di Li、Ning Xu、Jinzhang Fang、Yan Yu、Wei Hou、Haoqiang Ruan、Panpan Zhu、Renchao Ma、Shiying Lu、Danhui Cao、Rui Wu、Mowei Ni、Wei Zhang、Weike Su、Benfang Helen Ruan

  DOI：10.1021/acs.jmedchem.8b01198

  日期：2019.1.24

  improve the in vivo activity, we explored a bioisostere replacement of the sulfur atom in bis-2-(5-phenylacetamido-1,2,4-thiadiazol)ethyl sulfide and CB839 analogues with selenium using a novel synthesis of the selenadiazole moiety from carboxylic acids or nitriles. The resulting selenadiazole compounds showed enhanced KGA inhibition, more potent induction of reactive oxygen species, improved inhibition

  肾脏型谷氨酰胺酶[KGA /同工酶谷氨酰胺酶C（GAC）]正在成为癌症化疗中重要的肿瘤代谢靶标。它的变构抑制剂CB839在癌症治疗中显示了早期前景，但在体内癌症模型中的疗效有限。为了提高体内活性，我们使用硒的新合成硒代二唑部分，探索了用硒对双-2-（5-苯基乙酰胺基-1,2,4-噻二唑）乙基硫化物和CB839类似物中的硫原子进行生物等位置换。羧酸或腈。与相应的含硫分子相比，所得硒代二唑化合物显示出增强的KGA抑制作用，对活性氧的更有效诱导，对癌细胞的抑制作用改善以及更高的细胞和肿瘤积累。然而，CB839及其硒类似物均显示出对测试癌细胞的不完全抑制，并且在谷氨酰胺依赖性HCT116和侵袭性H22肝癌异种移植模型中均观察到肿瘤大小的部分减少。尽管如此，在用CB839的硒类似物治疗的动物中观察到肿瘤组织损伤和延长的生存期。
• The Balance between Hydrogen Bonds, Halogen Bonds, and Chalcogen Bonds in the Crystal Structures of a Series of 1,3,4-Chalcogenadiazoles
  作者：Viraj De Silva、Boris B. Averkiev、Abhijeet S. Sinha、Christer B. Aakeröy

  DOI：10.3390/molecules26144125

  日期：——

  increasing the structure directing ability of halogen bonds and chalcogen bonds as compared to intermolecular hydrogen bonding. The delicate balance between these intermolecular forces was further underlined by the formation of two polymorphs of 5-(4-iodophenyl)-1,3,4-thiadiazol-2-amine; Form I displayed all three interactions while Form II only showed hydrogen and chalcogen bonding. The results emphasize that

  为了探索特定的原子间置换如何改变 1,3,4-硫属元素二唑衍生物的静电势，并有意改变分子间相互作用之间的平衡，合成并表征了四个目标分子。DFT 计算表明，与分子间氢键相比，Br 与 I 的原子间取代和 S 与 Se 的原子间取代增强了 σ 空穴势，从而提高了卤素键和硫属元素键的结构导向能力。5-(4-碘苯基)-1,3,4-噻二唑-2-胺的两种多晶型物的形成进一步强调了这些分子间作用力之间的微妙平衡；I型显示所有三种相互作用，而II型仅显示氢和硫属元素键合。
• 一种含氧族元素二唑或四氮唑结构的肾型谷氨酰胺酶变构位点的抑制剂
  申请人：杭州健昵福生物科技有限公司

  公开号：CN109988124A

  公开（公告）日：2019-07-09

  本发明属于生物医药领域，具体涉及到一种含氧族元素二唑或四氮唑结构的肾型谷氨酰胺酶变构位点的抑制剂，包括该新型具有硒二唑或碲二唑结构特征的谷氨酰酶抑制剂对肿瘤，特别是肝癌和胰腺癌等多种恶性肿瘤的高抑制活性用途；具有硒二唑和碲二唑结构特征的比相应的噻二唑化合物有更好的抗肿瘤活性；药代动力学研究发现硒二唑化合物在肿瘤中更易富集；同时，这些新结构硒二唑和碲二唑化合物靶向肾型谷氨酰胺酶(KGA)变构位点，对KGA有更好的抑制；同时有效抑制线粒体功能，阻断肿瘤能量代谢，是一种广谱低毒的抗肿瘤抑制剂，与现有抗肿瘤药物具有协同效应，联合用药具有很好的治疗效果。
• Hypoxia-Targeting Copper Bis(selenosemicarbazone) Complexes:  Comparison with Their Sulfur Analogues
  作者：Thomas C. Castle、Richard I. Maurer、Frank E. Sowrey、Michael J. Went、Christopher A. Reynolds、Eric J. L. McInnes、Philip J. Blower

  DOI：10.1021/ja035737d

  日期：2003.8.1

  the oxidation potentials much more than the reduction potentials, whereas alkylation of the ligand backbone shifts the reduction potentials more than the oxidation potentials. This suggests that oxidation and reduction involve spatially different orbitals, with the additional electron in the reduced species occupying the ligand-based pi-orbital rather than d(x2)-(y2). Density functional calculations

  已经合成了第一个铜双（硒化碳）配合物，使用配体乙二醛双（硒化碳）、丙酮醛双（硒化碳）和 2,3-丁二酮双（硒化碳）。它们的光谱特性表明它们在结构上类似于它们众所周知的方形平面含硫对应物，即铜双（氨基硫脲）配合物。含硫和含硒配合物的光谱比较可以深入了解它们的电子结构。用硒替代硫以及在配体骨架上连续添加甲基对光谱和氧化还原特性的影响，使用自旋不受限制的密度泛函计算根据它们的电子结构进行了合理化。这些表明，像硫类似物一样，复合物在 LUMO 上方有一个非常低的空配体 pi 轨道，而 LUMO 本身具有 d(x2)-(y2) 特性（即，是 HOMO 的自旋伙伴）。用 Se 取代 S 使氧化电位的变化远大于还原电位，而配体骨架的烷基化使还原电位的变化大于氧化电位。这表明氧化和还原涉及空间不同的轨道，还原物种中的额外电子占据基于配体的 pi 轨道，而不是 d(x2)-(y2)。对推定的单线态 Cu(I)