2-甲基-(9ci)-1H-苯并咪唑-1-乙胺 | 61981-79-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 2-甲基-(9ci)-1H-苯并咪唑-1-乙胺
• 英文名称: 2-(2-methyl-benzimidazol-1-yl)-ethylamine
• 英文别名: 2-(2-Methyl-benzimidazol-1-yl)-aethylamin；[2-(2-methyl-1 H-benzimidazol-1-yl)ethyl]amine；[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amine；2-(2-Methyl-benzoimidazol-1-yl)-ethylamine；2-(2-methylbenzimidazol-1-yl)ethanamine
• CAS: 61981-79-1
• 化学式: C₁₀H₁₃N₃
• mdl: MFCD06803455
• 分子量: 175.233
• InChiKey: UREWYRDRWNMMAZ-UHFFFAOYSA-N

物化性质

• 沸点：
  354.4±25.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(2-Methyl-1h-benzimidazol-1-yl)ethanamine, HCl
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: 2-(2-Methyl-1h-benzimidazol-1-yl)ethanamine, HCl
CAS number: 61981-79-1

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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: C10H13N3.ClH
Molecular weight: 211.7

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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, hydrogen chloride.

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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：

  2-甲基-(9ci)-1H-苯并咪唑-1-乙胺 、 benzyl (S)-3-(((S)-4-(tert-butoxy)-1-hydroxy-4-oxobutan-2-yl)carbamoyl)-4-methylpentanoate 在 palladium on carbon 、 氢气 作用下， 生成 tert-butyl (S)-4-hydroxy-3-((S)-2-isopropyl-4-((2-(2-methyl-1H-benzo[d]imidazol-1-yl)ethyl)amino)-4-oxobutanamido)butanoate
  参考文献：
  名称：

  琥珀酰胺作为白介素1β转化酶（ICE或胱天蛋白酶1）抑制剂的P2-P3替代品

  摘要：

  已发现琥珀酸酰胺是肽ICE抑制剂的有效P2-P3支架替代物。占据P4位置的杂芳基烷基片段提供了对具有nM亲和力的化合物的访问。需要使用酰基前药部分来克服生物药物问题，从而导致鉴定潜在的临床候选药物17f。

  DOI：

  10.1016/j.bmcl.2010.07.004
• 作为产物：
  描述：

  N-[2-(2-amino-anilino)-ethyl]-phthalimide 在 乙醇 、 一水合肼 、 三氯氧磷 作用下， 反应 2.0h， 生成 2-甲基-(9ci)-1H-苯并咪唑-1-乙胺
  参考文献：
  名称：

  Foster et al., Journal of the Chemical Society, 1957, p. 1671,1673

  摘要：

  DOI：

文献信息

• Peripherally Restricted, Highly Potent, Selective, Aqueous-Soluble EP2 Antagonist with Anti-Inflammatory Properties
  作者：Thota Ganesh、Avijit Banik、Ray Dingledine、Wenyi Wang、Radhika Amaradhi

  DOI：10.1021/acs.molpharmaceut.8b00764

  日期：2018.12.3

  receptor with small molecules could be a therapeutic strategy for treating inflammatory diseases and cancer. We recently reported a novel class of competitive antagonists of the EP2 receptor. However, earlier leads displayed low selectivity against the DP1 prostanoid receptor, moderate plasma half-life, and low aqueous solubility, which renders them suboptimal for testing in animal models of disease

  前列腺素 E 2受体 EP2 在生理学和各种病理状况中发挥重要作用。研究表明，EP2 在慢性外周和中枢神经系统疾病和癌症模型中具有促炎作用。因此，用小分子靶向 EP2 受体可能是治疗炎症性疾病和癌症的一种治疗策略。我们最近报道了一类新型的 EP2 受体竞争性拮抗剂。然而，较早的先导物对 DP1 前列腺素受体的选择性低，血浆半衰期中等，水溶性低，这使得它们不适合在疾病动物模型中进行测试。我们现在报告了一种新型化合物 TG8-69，它具有合适的类药物特性。我们提供合成、先导优化研究、药理表征、
• Inhibitors of farnesyl-protein transferase
  申请人：Schering Corporation

  公开号：US06432959B1

  公开（公告）日：2002-08-13

  Novel compounds and pharmaceutical compositions are disclosed which are inhibitors of the enzyme, farnesyl protein transferase. Also disclosed is a method of inhibiting Ras function and therefore inhibiting the abnormal growth of cells. The method comprises administering the novel aminooxyamide compound to a biological system. In particular, the method inhibits the abnormal growth of cells in a mammals such as a human.

  本发明揭示了一种抑制酶-法尼酰基转移酶的化合物和药物组合物。还揭示了一种抑制Ras功能从而抑制细胞异常生长的方法。该方法包括向生物系统中给予新的氨氧胺化合物。特别是，该方法抑制哺乳动物(如人类)中细胞的异常生长。
• Indazole compounds
  申请人：Ericsson M. Anna

  公开号：US20070282101A1

  公开（公告）日：2007-12-06

  Novel compounds of Formula (I) or pharmaceutically acceptable salts, prodrugs and biologically active metabolites thereof of Formula (I) wherein the substituents are as defined herein, which are useful as therapeutic agents.

  本发明提供了化合物(I)或其药学上可接受的盐、前药和生物活性代谢物，其中取代基如定义所述，这些化合物可用作治疗剂。
• Indazole Compounds
  申请人：Ericson Anna M.

  公开号：US20120053345A1

  公开（公告）日：2012-03-01

  Novel compounds of Formula (I) or pharmaceutically acceptable salts, prodrugs and biologically active metabolites thereof of Formula (I) wherein the substituents are as defined herein, which are useful as therapeutic agents.

  本发明涉及化合物(I)或其药学上可接受的盐、前药和生物活性代谢物，其中取代基的定义如本文所述，这些化合物可用作治疗剂。
• Design, Synthesis and Biological Evaluation of Novel 1,3,5-Triazines: Effect of Aromatic Ring Decoration on Affinity to 5-HT7 Receptor
  作者：Damian Kułaga、Anna Karolina Drabczyk、Grzegorz Satała、Gniewomir Latacz、Anna Boguszewska-Czubara、Damian Plażuk、Jolanta Jaśkowska

  DOI：10.3390/ijms232113308

  日期：——

  substituents at aromatic rings on biological activity. The tested compounds showed high affinity to the 5-HT7 receptor, particularly ligands N2-(2-(5-fluoro-1H-indol-3-yl)ethyl)-N4-phenethyl-1,3,5-triazine-2,4,6-triamine 2 (Ki = 8 nM) and N2-(2-(1H-indol-3-yl)ethyl)-N4-(2-((4-fluorophenyl)amino)ethyl)-1,3,5-triazine-2,4,6-triamine 12 (Ki = 18 nM) which showed moderate metabolic stability, and affinity to the

  考虑到 5-HT 7受体的关键功能，特别是在精神病学中，以及有效和选择性的 5-HT 7受体配体尚未可用的事实，在这项工作中，我们设计并合成了新的 1,3,5-三嗪衍生物特别是基于评估芳环上的取代基对生物活性的影响。测试的化合物对 5-HT 7受体，尤其是配体 N 2 -(2-(5-fluoro-1H-indol-3-yl)ethyl)-N 4 -phenethyl-1,3,5-triazine表现出高亲和力-2,4,6-三胺2 ( K i = 8 nM) 和 N 2 -(2-(1H-indol-3-yl)ethyl)-N 4-(2-((4-氟苯基)氨基)乙基)-1,3,5-三嗪-2,4,6-三胺12 ( K i = 18 nM) 表现出适度的代谢稳定性和对 CYP3A4 同工酶的亲和力. 至于肝毒性评估，受试化合物仅在浓度高于 50 µM 时显示出中等的细胞毒性。化合物12在斑马鱼体内模型中表现出比2更小的心脏毒性作用。