2-脒基乙酸乙酯盐酸盐 | 57508-48-2

• 物质功能分类: 有机原料 - 氨基化合物
• 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: 2-脒基乙酸乙酯盐酸盐
• 中文别名: 3-脒基丙酸乙酯盐酸盐
• 英文名称: carbethoxyacetamidine hydrochloride
• 英文别名: ethyl 3-amino-3-iminopropanoate hydrochloride；ethyl 2-amidinoacetate hydrochloride；Ethoxycarbonylacetamidine hydrochloride；ethyl 3-amino-3-iminopropionate hydrochloride；ethyl amidinoacetate hydrochloride；3-amino-3-imino-propanoic acid ethyl ester hydrochloride；ethyl 3-amino-3-iminopropanoate;hydrochloride
• CAS: 57508-48-2
• 化学式: C₅H₁₀N₂O₂*ClH
• 分子量: 166.608
• InChiKey: VOHFLYOSVGWQOS-UHFFFAOYSA-N

物化性质

• 熔点：
  105-108℃

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  76.2
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2925290090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  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
3-Amino-3-imino-propanoic acid, ethyl ester HCl
Product Name:
Synonyms: Ethyl 3-amino-3-iminopropanoate hydrochloride

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
3-Amino-3-imino-propanoic acid, ethyl ester HCl
Ingredient name:
CAS number: 57508-48-2

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C5H10N2O2.ClH
Molecular weight: 166.6

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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

制备方法与用途

产品描述

3-脒基丙酸乙酯盐酸盐是一种酯类化合物，可用作医药化工合成中间体。

急救措施

• 若吸入3-脒基丙酸乙酯盐酸盐，请将患者移至新鲜空气处。
• 若皮肤接触，请脱去污染的衣物，并用肥皂水和清水彻底冲洗。如感不适，请就医。
• 若眼睛接触，应分开眼睑，用流动清水或生理盐水冲洗，并立即就医。
• 若误食，应立即漱口，禁止催吐，并立即就医。

反应信息

• 作为反应物：
  描述：

  2-脒基乙酸乙酯盐酸盐 以61%的产率得到
  参考文献：
  名称：

  GROHE K.; HEITZER H., SYNTHESIS , 1975, NO 10, 647-649

  摘要：

  DOI：
• 作为产物：
  描述：

  3-乙氧基-3-亚氨基丙酸乙酯盐酸盐 在 potassium carbonate 、 氯化铵 作用下， 以 乙醚 、 乙醇 、 水 为溶剂， 反应 8.0h， 生成 2-脒基乙酸乙酯盐酸盐
  参考文献：
  名称：

  新型的2-氨基-1,4-二氢吡啶类钙拮抗剂。I.在3-和/或5-位具有硝基氧基-烷氧基羰基的2-氨基-1，4-二氢吡啶衍生物的合成和降压作用。

  摘要：

  合成了新型的2-氨基-1,4-二氢吡啶衍生物，该衍生物在3-位和/或5-位含有硝基氧基-烷氧基羰基，并在自发性高血压大鼠中评估了它们的药理作用。从效价，起效迅速和降压活性持续时间方面讨论了构效关系。当在酯链的任一侧引入叔氨基时，观察到抗高血压作用的持续时间显着延长。

  DOI：

  10.1248/cpb.43.788

文献信息

• [EN] SUBSTITUTED HETERO-BICYCLIC COMPOUNDS, COMPOSITIONS AND MEDICINAL APPLICATIONS THEREOF<br/>[FR] COMPOSÉS HÉTÉRO-BICYCLIQUES SUBSTITUÉS, COMPOSITIONS ET LEURS APPLICATIONS MÉDICINALES
  申请人：ADVINUS THERAPEUTICS LTD

  公开号：WO2013157022A1

  公开（公告）日：2013-10-24

  The present disclosure provides hetero-biclyclic compounds of formula (I), their tautomers, polymorphs, stereoisomers, prodrugs, solvates, hydrates, N-oxides, co-crystals, pharmaceutically acceptable salts, pharmaceutical compositions containing them and methods of treating conditions and diseases that are mediated by Bruton's tyrosine kinase (Btk) activity, The disclosure also relates to the process of preparation of compounds of Formula (I). These compounds are useful in the treatment, prevention, prophylaxis, management, or adjunct treatment of all medical conditions related to inhibition of Bruton's tyrosine kinase (Btk), such as inflammatory and/or autoimmune disorder, cell proliferation, rheumatoid arthritis, psoriasis, psoriatic arthritis, transplant rejection, graft-versus-host disease, multiple sclerosis, inflammatory bowel disease, allergic diseases, asthma, type 1 diabetes, myasthenia gravis, hematopoetic disfunction, B-cell malignancies, systemic lupus, erythematosus or other disorders.

  本公开提供了式(I)的杂环双环化合物，它们的互变异构体、多晶形态、立体异构体、前药、溶剂合物、水合物、N-氧化物、共晶体、药学上可接受的盐、含有它们的药物组合物以及治疗由布鲁顿酪氨酸激酶（Btk）活性介导的疾病和病症的方法。该公开还涉及制备式(I)化合物的过程。这些化合物在治疗、预防、预防、管理或辅助治疗与抑制布鲁顿酪氨酸激酶（Btk）有关的所有医学状况方面具有用处，如炎症和/或自身免疫性疾病、细胞增殖、类风湿关节炎、牛皮癣、银屑病性关节炎、移植排斥、移植物抗宿主病、多发性硬化、炎症性肠病、过敏性疾病、哮喘、1型糖尿病、重症肌无力、造血功能障碍、B细胞恶性肿瘤、系统性红斑狼疮或其他疾病。
• [EN] AMIDES AS PIM INHIBITORS<br/>[FR] AMIDES CONVENANT COMME INHIBITEURS DES PIM
  申请人：AMGEN INC

  公开号：WO2013130660A1

  公开（公告）日：2013-09-06

  The invention relates to amide-containing compounds of formula (1), and salts thereof. In some embodiments, the invention relates to inhibitors or modulators of Pim-1 and/or Pim-2, and/or Pim-3 protein kinase activity or enzyme function. In still further embodiments, the invention relates to pharmaceutical compositions comprising compounds disclosed herein, and their use in the prevention and treatment of Pim kinase related conditions and diseases, preferably cancer.

  本发明涉及式(1)的含酰胺化合物及其盐。在一些实施例中，本发明涉及Pim-1和/或Pim-2和/或Pim-3蛋白激酶活性或酶功能的抑制剂或调节剂。在更进一步的实施例中，本发明涉及包含本文披露的化合物的药物组合物，及其用于预防治疗Pim激酶相关状况和疾病，尤其是癌症的应用。
• Synthesis and transformations of pyrrolo[1,2-a][1,3,5]-triazines
  作者：Jonas Verhoeven、B. Narendraprasad Reddy、Lieven Meerpoel、Jan Willem Thuring、Guido Verniest

  DOI：10.1016/j.tetlet.2018.11.002

  日期：2018.12

  Pyrrolotriazines and related fused azaheterocycles have high potential for the synthesis of bioactive compounds, especially as a purine base isoster in carbon linked nucleosides. Although many structurally related compounds have already been synthesized and used in medicinal chemistry, pyrrolo[1,3,5]triazines have barely been described. The present work describes the synthesis of such heterocycles

  吡咯并三嗪和相关的稠合氮杂杂环化合物具有很高的合成生物活性化合物的潜力，尤其是作为碳连接核苷中的嘌呤碱基等排物。尽管已经合成了许多结构相关的化合物并用于药物化学，但​​几乎没有描述吡咯并[1,3,5]三嗪。本工作描述了通过2-氨基-3-乙氧基羰基吡咯与乙氧基羰基异（硫代）氰酸酯的缩合来合成这些杂环。在对所获得的稠合吡咯的简要反应性研究中，证明了O-和S-烷基化，酯水解以及6位区域选择性溴化。
• Fused ring compound and use thereof
  申请人：Suzuki Hideo

  公开号：US20100190747A1

  公开（公告）日：2010-07-29

  The present invention provides a compound represented by the formula: wherein the symbols are as described in the specification, or a salt thereof, which is useful for preventing/treating eicosanoid-associated diseases such as atherosclerosis, diabetes, obesity, atherothrombosis, asthma, fever, pain, cancer, rheumatism, osteoarthritis and atopic dermatitis, and which has an excellent pharmacological action, physicochemical properties, etc.

  本发明提供一种化合物，其化学式如下： 其中符号如规范中所述，或其盐，用于预防/治疗与前列腺素相关的疾病，如动脉粥样硬化、糖尿病、肥胖、动脉血栓形成、哮喘、发热、疼痛、癌症、风湿病、骨关节炎和特应性皮炎等，并具有优异的药理作用、理化性质等。
• Chemical Synthesis Enables Structural Reengineering of Aglaroxin C Leading to Inhibition Bias for Hepatitis C Viral Infection
  作者：Wenhan Zhang、Shufeng Liu、Rayelle I. Maiga、Jerry Pelletier、Lauren E. Brown、Tony T. Wang、John A. Porco

  DOI：10.1021/jacs.8b11477

  日期：2019.1.23

  rocaglate (flavagline) natural product, aglaroxin C displays intriguing biological activity by inhibiting hepatitis C viral entry. To further elucidate structure-activity relationships and diversify the pyrimidinone scaffold, we report a concise synthesis of aglaroxin C utilizing a highly regioselective pyrimidinone condensation. We have prepared more than 40 aglaroxin C analogues utilizing various amidine

  作为一种独特的 rocaglate (flavagline) 天然产物，aglaroxin C 通过抑制丙型肝炎病毒进入显示出有趣的生物活性。为了进一步阐明构效关系并使嘧啶酮支架多样化，我们报告了利用高度区域选择性嘧啶酮缩合的 aglaroxin C 的简明合成。我们已经利用各种脒缩合伙伴制备了 40 多种 aglaroxin C 类似物。通过对类似物的生物学评估，我们发现了两种先导化合物 CMLD012043 和 CMLD012044，它们显示出对丙型肝炎病毒进入抑制与翻译抑制的优先偏向。总体而言，该研究证明了化学合成能够产生具有靶向抑制偏向性和改善的治疗指数的天然产物变体。