N-(2-甲氧基乙基)脲 | 22033-10-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 中文名称: N-(2-甲氧基乙基)脲
• 英文名称: 1-(2-methoxyethyl)urea
• 英文别名: (2-methoxyethyl)urea；(2-methoxy-ethyl)-urea；Methyl-(β-ureido-aethyl)-aether；(β-Methoxy-aethyl)-harnstoff；(2-Methoxy-aethyl)-harnstoff；N-(2-methoxyethyl)urea；2-methoxyethylurea
• CAS: 22033-10-9
• 化学式: C₄H₁₀N₂O₂
• mdl: MFCD03425768
• 分子量: 118.136
• InChiKey: IHCDQQHNHQCALV-UHFFFAOYSA-N

物化性质

• 熔点：
  73-75°C
• 沸点：
  194.8±32.0 °C(Predicted)
• 密度：
  1.068±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.2
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-(2-Methoxyethyl)urea
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: N-(2-Methoxyethyl)urea
CAS number: 22033-10-9

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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: C4H10N2O2
Molecular weight: 118.1

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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.

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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：

  N-(2-甲氧基乙基)脲 、 氰乙酸乙酯 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 6.0h， 以82%的产率得到6-氨基-1-(2-甲氧基-乙基)-1H-嘧啶-2,4-二酮
  参考文献：
  名称：

  Molecular Modeling and Synthesis of Inhibitors of Herpes Simplex Virus Type 1 Uracil-DNA Glycosylase

  摘要：

  We recently reported the properties of the first selective inhibitors of herpes simplex virus type 1 (HSV1) uracil-DNA glycosylase (UDG), an enzyme of DNA repair that has been proposed to be required for reactivation of the virus from latency. 6-(4-Octylanilino)uracil (octAU) was the most potent inhibitor among a series of 6-(4-alkylanilino)uracils, acting in the micromolar range and without effect against human UDG. A 28.5-kDa catalytic fragment of HSV1 UDG has been crystallized in the presence of uracil, and the structure was recently solved. We have used the coordinates of this structure in order to study interaction of our inhibitors with the enzyme, and a model of binding between octAU and UDG has been derived. Starting with the optimized model, the activity of several octAU analogues was predicted, and the values compared favorably with experimental results found for the synthetic compounds. Several hydrophilic derivatives were predicted and found to be active as UDG inhibitors. These compounds will be useful to determine if UDG, like the viral thymidine kinase, is required for reactivation of HSV1 from latency in nerve cells.

  DOI：

  10.1021/jm980718d
• 作为产物：
  描述：

  2-甲氧基乙胺 在 potassium cyanate 、 三氟乙酸 作用下， 生成 N-(2-甲氧基乙基)脲
  参考文献：
  名称：

  TETRAZOLE DERIVATIVES AS TRPA1 INHIBITORS

  摘要：

  本公开提供了一些噻唑醇衍生物，它们是暂时性受体电位蛋白1（TRPA1）的抑制剂，因此可用于治疗通过抑制TRPA1可治疗的疾病。还提供了含有这些衍生物的药物组合物，以及制备这些化合物的方法。

  公开号：

  US20220002270A1

文献信息

• [EN] INDAZOLOPYRIMIDINONES AS FIBRINOLYSIS INHIBITORS<br/>[FR] INDAZOLOPYRIMIDINONES COMME INHIBITEURS DE LA FIBRINOLYSE
  申请人：BAYER PHARMA AG

  公开号：WO2016173948A1

  公开（公告）日：2016-11-03

  The present application relates to novel substituted indazolopyrimidinones, to processes for their preparation, the compounds for use alone or in combinations in a method for the treatment and/or prophylaxis of diseases, in particular for the treatment and/or prophylaxis of acute and recurrent bleeding in patients with or without underlying hereditary or acquired hemostatic disorders, wherein the bleeding is associated with a disease or medical intervention selected from the group consisting of heavy menstrual bleeding, postpartum hemorrhage, hemorrhagic shock, trauma, surgery, transplantation, stroke, liver diseases, hereditary angioedema, nosebleed, and synovitis and cartilage damage following hemarthrosis.

  本申请涉及新型取代吲唑吡咯嘧啶酮，其制备方法，以及用于治疗和/或预防疾病的化合物，特别是用于治疗和/或预防患有或不患有基础遗传或获得性止血障碍的患者急性和复发性出血的方法，其中出血与从重经期出血、产后出血、出血性休克、创伤、手术、移植、中风、肝病、遗传性血管性水肿、鼻血、以及血液积聚后的滑膜炎和软骨损伤等一组疾病或医疗干预有关。
• [EN] NOVEL COMPOUNDS THAT ARE ERK INHIBITORS<br/>[FR] NOUVEAUX COMPOSÉS QUI SONT DES INHIBITEURS D'ERK
  申请人：MERCK SHARP & DOHME

  公开号：WO2013063214A1

  公开（公告）日：2013-05-02

  Disclosed are the ERK inhibitors of formula (1): and the pharmaceutically acceptable salts thereof. Also disclosed are methods of treating cancer using the compounds of formula (1).

  公开的是具有式(1)的ERK抑制剂及其药学上可接受的盐。还公开了使用式(1)的化合物治疗癌症的方法。
• 6-Anilinouracil-Based Inhibitors of <i>Bacillus </i><i>s</i><i>ubtilis</i> DNA Polymerase III:  Antipolymerase and Antimicrobial Structure−Activity Relationships Based on Substitution at Uracil N3
  作者：Paul M. Tarantino,、Chengxin Zhi、Joseph J. Gambino、George E. Wright、Neal C. Brown

  DOI：10.1021/jm980693i

  日期：1999.6.1

  analogues which selectively inhibit the DNA polymerase III of Bacillus subtilis and other Gram-positive bacteria. To enhance the potential of the 6-AUs as antimicrobial agents, a structure-activity relationship was developed involving substitutions of the uracil N3 position in two 6-AU platforms: 6-(3,4-trimethyleneanilino)uracil (TMAU) and 6-(3-ethyl-4-methylanilino)uracil (EMAU). Series of N3-alkyl

  6-苯胺尿嘧啶（6-AUs）是dGTP类似物，可选择性抑制枯草芽孢杆菌和其他革兰氏阳性细菌的DNA聚合酶III。为了增强6-AUs作为抗菌剂的潜力，开发了一种结构-活性关系，涉及两个6-AU平台中的尿嘧啶N3位置取代：6-（3,4-三亚甲基苯胺基）尿嘧啶（TMAU）和6- （3-乙基-4-甲基苯胺基）尿嘧啶（EMAU）。合成了两个6-AU的一系列N3-烷基衍生物，并测试了它们抑制纯化的枯草芽孢杆菌DNA聚合酶III和培养中枯草芽孢杆菌生长的能力。烷基的大小从乙基到己基不等，可以增强两个平台结合聚合酶的能力，除己基外，它们还可以显着增强其抗菌效力。用更多的亲水性羟烷基和甲氧基烷基基团对EMAU平台进行N3取代，虽然略微提高了抗聚合酶III的活性，但其抗菌效力却提高了数倍。总而言之，这些研究的结果表明6-茴香胺嘧啶的环N3可以耐受相当大的尺寸和结构变化的取代基，因此可以被操纵以显着增强这种新型
• Synthesis of 1-Substituted-6-methyluracils
  作者：Rosa Maria Nieto、Alberto Coelho、Ana Martínez、Angela Stefanachi、Eddy Sotelo、Enrique Raviña

  DOI：10.1248/cpb.51.1025

  日期：——

  A series of 6-methyl-1H-pyrimidin-2,4-diones bearing different substituents in the 1-position of the uracil ring were prepared starting from substituted ureas and diketene.

  从取代的脲和二酮烯开始，制备了一系列在尿嘧啶环的 1 位上具有不同取代基的 6-甲基-1H-嘧啶-2,4-二酮。
• Inhibitors of Herpes Simplex virus uracil-DNA glycosylase
  申请人：University of Massachusetts Medical Center

  公开号：US06177437B1

  公开（公告）日：2001-01-23

  The invention is directed to novel 6-aromatic substituted uracil compounds of formula I therapeutic compositions comprising the compounds, and methods of treating Herpes simplex virus Type I and Type II recurrent infections and Herpes simplex virus Type I and Type II encephalitis in humans using the compounds and/or therapeutic compositions.

  该发明涉及一种新型的6-芳基取代尿嘧啶化合物，其化学式为I，包括这些化合物的治疗组合物，以及使用这些化合物和/或治疗组合物治疗人类的单纯疱疹病毒I型和II型复发感染以及单纯疱疹病毒I型和II型脑炎的方法。