5-羟甲基噁唑烷-2-酮 | 7517-99-9

• 物质功能分类: 医药中间体
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 中文名称: 5-羟甲基噁唑烷-2-酮
• 中文别名: 5-羟甲基-1,3-噁唑烷-2-酮；5-(羟基甲基)-2-噁唑烷酮；5-(羟甲基)恶唑烷-2-酮
• 英文名称: 5-(hydroxymethyl)oxazolidin-2-one
• 英文别名: 5-(hydroxymethyl)-1,3-oxazolidin-2-one；5-hydroxymethyl-2-oxazolidinone
• CAS: 7517-99-9
• 化学式: C₄H₇NO₃
• 分子量: 117.104
• InChiKey: LSYOFPBORRARMF-UHFFFAOYSA-N

物化性质

• 熔点：
  56.8 °C
• 沸点：
  430.6±14.0 °C(Predicted)
• 密度：
  1.288±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  58.6
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 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
Product Name: 5-(Hydroxymethyl)oxazolidin-2-one
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: 5-(Hydroxymethyl)oxazolidin-2-one
CAS number: 7517-99-9

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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: C4H7NO3
Molecular weight: 117.1

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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：

  3-溴甲基苯 、 5-羟甲基噁唑烷-2-酮 在 copper(l) iodide 、 N,N-二甲基甘氨酸 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以72%的产率得到涛洛西酮
  参考文献：
  名称：

  CuI/N,N-dimethylglycine-catalyzed synthesis of N-aryloxazolidinones from aryl bromides

  摘要：

  CuI/N,N-dimethylglycine catalyzed coupling of aryl bromides with substituted oxazolidinones took place at 120 degrees C in DMF, affording the corresponding N-arylation products with good to excellent yields. A number of functional groups, such as ketone, nitrile, nitro, methoxy, and hydroxyl were tolerated under these conditions, thereby allowing diversity synthesis of N-aryloxazolidinones. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.05.081
• 作为产物：
  描述：

  羟甲基二氧杂戊环酮 在 Zr⁽⁴⁺⁾*2HO₄P^(2-) 、 尿素 作用下， 134.84 ℃ 、20.0 Pa 条件下， 反应 32.0h， 生成 5-羟甲基噁唑烷-2-酮 、 4-羟甲基恶唑烷-2-酮
  参考文献：
  名称：

  由甘油或碳酸甘油酯和尿素催化合成羟甲基-2-恶唑烷酮

  摘要：

  恶唑烷酮是通过在γ-Zr磷酸盐作为催化剂的情况下使碳酸甘油酯或甘油与尿素反应而合成的。多元醇或其碳酸盐的转化率取决于温度。低于408 K时，选择性为100％，转化率最高为25％，而提高温度意味着转化率提高，但选择性降低，这使分离过程更加困难。从碳酸甘油酯开始，以大约1：1的摩尔比形成两个异构体6和6'，这是因为尿素会侵蚀羧基CO部分两侧的碳酸酯部分。从甘油中优选形成6 '异构体：6' / 6的比例接近7。形成的恶唑烷酮起模板的作用，因为它们通过与甘油的氢键相互作用。相互作用的强度依赖于6或6'异构体：DFT计算表明，能量为22.6千卡摩尔-1为6 -oxazolidinone和25.7千卡摩尔-1为6' -oxazolidinone。

  DOI：

  10.1002/cssc.201200524

文献信息

• NAPHTHYRIDINES AS INHIBITORS OF HPK1
  申请人：Genentech, Inc.

  公开号：US20180282328A1

  公开（公告）日：2018-10-04

  Naphthyridine compounds and their use as inhibitors of HPK1 are described. The compounds are useful in treating HPK1-dependent disorders and enhancing an immune response. Also described are methods of inhibiting HPK1, methods of treating HPK1-dependent disorders, methods for enhancing an immune response, and methods for preparing the naphthyridine compounds.

  萘啶化合物及其作为HPK1抑制剂的用途被描述。这些化合物在治疗HPK1依赖性疾病和增强免疫反应方面很有用。还描述了抑制HPK1的方法、治疗HPK1依赖性疾病的方法、增强免疫反应的方法以及制备萘啶化合物的方法。
• New Cleavable Spacers for Tandem Synthesis of Multiple Oligo­nucleotides
  作者：Yoshiyuki Hari、Kazuki Yamamoto、Yasufumi Fuchi、Masaya Okabe、Takashi Osawa、Yuta Ito

  DOI：10.1055/a-1538-9883

  日期：2021.12

  acquired from a column loaded with a specific solid support. Herein, we have developed new cleavable spacer (CS) derivatives for tandem synthesis of multiple oligonucleotides on a single column­. Four CS analogues were designed, synthesized, and inserted between two oligonucleotide sequences using an automated oligonucleotide synthesizer. The CS derivatives bearing a cyclic cis-1,2-diol exhibited efficient

  在固相寡核苷酸合成中，通常从装有特定固体支持物的柱子中获得单个寡核苷酸。在此，我们开发了新的可切割间隔 (CS) 衍生物，用于在单个柱上串联合成多个寡核苷酸。使用自动寡核苷酸合成仪设计、合成了四种 CS 类似物并插入到两个寡核苷酸序列之间。带有环状 cis-1,2-二醇的 CS 衍生物在常用的氨水碱性条件下表现出两种寡核苷酸的有效释放。在 CS 类似物中，发现具有稳健结构的 CS 可以潜在地用作间隔分子，用于单个序列中多个寡核苷酸的串联合成。
• [EN] SULFOXIMINE SUBSTITUTED QUINAZOLINES AND THEIR USE AS MNK1 AND/OR MNK2 KINASE INHIBITORS<br/>[FR] QUINAZOLINES SUBSTITUÉES PAR UNE SULFOXIMINE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE KINASE MNK1 ET/OU MNK2
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2014206922A1

  公开（公告）日：2014-12-31

  This invention relates to novel sulfoximine substituted quinazoline derivatives of formula (I) wherein Ar, R1 and R2 are as defined in the description and claims, and their use as MNK1 (MNK1 a or MNK1 b) and/or MNK2 (MNK2a or MNK2b) kinase inhibitors, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment or amelioration of MNK1 (MNK1 a or MNK1 b) and/or MNK2 (MNK2a or MNK2b) mediated disorders.

  本发明涉及新型.sulfoximine取代喹唑啉衍生物，其通式为(I)，其中Ar，R1和R2如说明和权利要求中所定义，以及其作为MNK1(MNK1α或MNK1β)和/或MNK2(MNK2α或MNK2β)激酶抑制剂的应用，包含该制剂的药物组合物，以及使用该制剂作为治疗或改善MNK1(MNK1α或MNK1β)和/或MNK2(MNK2α或MNK2β)介导的疾病的制剂的方法。
• 一类IDO抑制剂及其应用
  申请人：上海华汇拓医药科技有限公司

  公开号：CN109897011A

  公开（公告）日：2019-06-18

  本发明实施例提供了通式(I)的化合物或其药学上可接受的盐、立体异构体、互变异构形式、多晶型物、溶剂合物、前药、代谢物或同位素衍生物，其中取代基R1、R2、R0的定义如说明书所记载；本发明所合成的小分子IDO抑制剂药效作用显著，安全性高，将有希望成为一类新型的抗肿瘤药物。
• Heterometallic metal-organic framework-templated synthesis of porous Co 3 O 4 /ZnO nanocage catalysts for the carbonylation of glycerol
  作者：Yinyun Lü、Yating Jiang、Qi Zhou、Yunmei Li、Luning Chen、Qin Kuang、Zhaoxiong Xie、Lansun Zheng

  DOI：10.1016/j.jssc.2017.08.035

  日期：2017.12

  absence of high-performance solid catalysts. Herein, highly porous nanocage catalysts composed of well-mixed Co 3 O 4 and ZnO nanocrystals were successfully fabricated via a facile heterometallic metal-organic framework (MOF)-templated synthetic route. Benefiting from a high porosity and the synergistic effect between Co 3 O 4 and ZnO, the as-prepared composite catalysts exhibited a significantly enhanced

  摘要 碳酸甘油酯(GLC)的高效合成因其在减少生物柴油生产中过量甘油方面的重要意义以及在多个工业领域中的应用前景而备受关注。然而，由于缺乏高性能固体催化剂，在多相催化过程中从甘油中实现高转化率和高选择性的 GLC 仍然是一个挑战。在此，通过简便的异金属金属有机骨架（MOF）模板合成路线成功地制备了由良好混合的 Co 3 O 4 和 ZnO 纳米晶体组成的高度多孔纳米笼催化剂。得益于高孔隙率以及 Co 3 O 4 和 ZnO 之间的协同效应，与单组分催化剂相比，所制备的复合催化剂在甘油与尿素的羰基化反应中表现出显着提高的 GLC 生产效率。Co 50 Zn 50 -350催化剂上GLC的收率达到85.2%，转化率为93.3%，GLC选择性接近91%，该催化性能优于大多数非均相催化剂。更重要的是，所提出的异金属 MOF 模板化合成策略有助于调节催化剂组成和表面结构，因此可以潜在地扩展到其他金属