2-甲氧基丙酸 | 4324-37-2

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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-甲氧基丙酸
• 中文别名: 丙酸,2-甲氧基-
• 英文名称: 2-methoxypropionic acid
• 英文别名: 2-methoxypropanoic acid
• CAS: 4324-37-2
• 化学式: C₄H₈O₃
• mdl: MFCD00126928
• 分子量: 104.106
• InChiKey: ICPWFHKNYYRBSZ-UHFFFAOYSA-N

物化性质

• 熔点：
  128.5 °C
• 沸点：
  199℃
• 密度：
  1.085
• 闪点：
  87℃
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H312,H315,H319,H332,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: 2-Methoxypropanoic acid
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-Methoxypropanoic acid
CAS number: 4324-37-2

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C4H8O3
Molecular weight: 104.1

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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.

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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-甲氧基丙酸 在 氯化亚砜 作用下， 生成 2-甲氧基丙酰氯
  参考文献：
  名称：

  新合成的氟轻松 C-21 酯的溶剂分解动力学研究——一种前药活化的体外模型。

  摘要：

  在这项研究中，新合成的氟轻松 C-21 酯的溶剂分解与氟轻松在 24 小时的时间段内进行了比较。使用过量的 NaHCO 3 在乙醇-水 (90:10 v/v) 混合物中进行溶剂分解。已通过 RP-HPLC 方法使用甲醇-水 (75:25 v/v) 等度洗脱对每种研究的酯的溶剂分解混合物进行了测定；流速 1 mL/min；238 nm 检测；温度 25 °C。从获得的数据计算溶剂分解速率常数。几何优化和电荷计算由 Gaussian W03 软件进行。在溶剂分解速率常数和这些酯的 C-O2 键的极性之间获得了良好的相关性 (R = 0.9924)。

  DOI：

  10.3390/molecules16032658
• 作为产物：
  描述：

  S)-(-)-2-甲氧基丙酸乙酯 以 乙醇 为溶剂， 反应 3.0h， 以92%的产率得到2-甲氧基丙酸
  参考文献：
  名称：

  含有两种不同β-离去基团的烷基自由基的产物研究和激光闪光光解与烯烃阳离子自由基的形成一致

  摘要：

  1-溴-2-甲氧基-1-苯基丙-2-基 (3) 和 2-甲氧基-1-苯基-1-二苯基磷酸丙-2-基 (4) 是在混合物中各自 PTOC 前体的连续光解下生成的乙腈和甲醇。自由基在β-位进行取代基的杂裂断裂以产生烯烃阳离子自由基(5)。Z-2-甲氧基-1-苯基丙烯 (15) 是在 1,4- 环己二烯存在下形成的主要产物，据信是由氢原子转移到烯烃阳离子自由基的氧上，然后去质子化的结果。激光闪光光解实验表明 5 和 1,4-环己二烯之间的反应以大约 6 x 10(5) M(-1) s(-1) 的速率常数发生。观察到 2,2-二甲氧基-1-苯基丙烷 (18) 作为次要产物。激光闪光光解实验在 k <1 x 10(3) M(-1) s(-1) 处将甲醇捕获的上限设置为 5，并且不提供除 5 以外的反应性中间体的形成的任何证据。使用两种含有不同离去基团的 PTOC 前体生成一个共同的烯烃阳离子自由基使

  DOI：

  10.1021/ja0042938
• 作为试剂：
  描述：

  2-(2-羟基苯基)-4H-苯并[e][1,3]恶嗪-4-酮 、 4-肼基苯甲酸 、 乙酸乙酯 在 乙酸乙酯 作用下， 以 2-甲氧基丙酸 为溶剂， 反应 1.17h， 以0.66 g of raw deferasirox is obtained的产率得到地拉罗司
  参考文献：
  名称：

  METHOD FOR PREPARING 4-[3,5-BIS(2-HYDROXYPHENYL)-[1,2,4]TRIAZOL-1-YL]-BENZOIC ACID

  摘要：

  一种制备式(I)的4-[3,5-双(2-羟基苯基)-[1,2,4]三唑-1-基]苯甲酸的方法，通过在有机酸或有机酸和有机溶剂混合物中，将式(II)的2-(2-羟基苯基)苯并[e][1,3]噁唑-4-酮与式(III)的4-肼基苯甲酸反应。

  公开号：

  US20110034702A1

文献信息

• Fluorogenic structure activity library pinpoints molecular variations in substrate specificity of structurally homologous esterases
  作者：Alex White、Andrew Koelper、Arielle Russell、Erik M. Larsen、Charles Kim、Luke D. Lavis、Geoffrey C. Hoops、R. Jeremy Johnson

  DOI：10.1074/jbc.ra118.003972

  日期：2018.9

  and used this library to systematically interrogate esterase preference for chain length, branching patterns, and polarity to differentiate common classes of esterase substrates. Two structurally homologous bacterial esterases were screened against this library, refining their previously broad overlapping substrate specificity. Vibrio cholerae esterase ybfF displayed a preference for γ-position thioethers

  细胞酯酶通过在各种底物上进行水解反应来催化许多重要的生物学功能。酯酶的滥交使底物偏好和生物学功能的分配变得复杂。为了识别控制酯酶底物识别的通用因素，我们设计了一个32位成员的荧光酯底物的结构-活性关系（SAR）库，并使用该库系统地查询酯酶对链长，分支模式和极性的偏好，以区分常见的酯酶底物。针对该文库筛选了两种结构同源的细菌酯酶，完善了它们先前广泛的重叠底物特异性。霍乱弧菌酯酶ybfF显示出对γ-位硫醚和醚的偏爱，而来自结核分枝杆菌的Rv0045c则偏爱带有或不带有硫醚的支链底物。我们确定这种底物分化部分受ybfF中单个底物选择性残基Tyr-119和Rv0045c中His-187的控制。这些残基的相互取代改变了每种酯酶的底物偏好。这项工作表明酯酶的选择性可基于过渡态稳定度进行调整，将硫醚确定为酯酶底物的未充分利用的官能团，并提供了区分结构同工酶的快速方法。该SAR库可能具有多方面的未来应用，
• Metal-free, visible-light-mediated, decarboxylative alkylation of biomass-derived compounds
  作者：Johanna Schwarz、Burkhard König

  DOI：10.1039/c6gc01101b

  日期：——

  This work describes a mild, environmentally friendly method to activate natural carboxylic acids for decarboxylative alkylation. After esterification of biomass-derived acids to N-(acyloxy)phthalimides, the active esters are cleaved reductively by...

  这项工作描述了一种温和，环保的方法来活化天然羧酸以进行脱羧烷基化。在将生物质衍生的酸酯化为N-（酰氧基）邻苯二甲酰亚胺后，活性酯通过...
• [EN] MICROBIOCIDAL OXADIAZOLE DERIVATIVES<br/>[FR] DÉRIVÉS D'OXADIAZOLE MICROBIOCIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2017055473A1

  公开（公告）日：2017-04-06

  Compounds of the formula (I) wherein the substituents are as defined in claim 1, useful as a pesticides, especially fungicides.

  式（I）的化合物，其中取代基如权利要求1所定义，作为杀虫剂特别是杀菌剂时有用。
• Zinc-Mediated Decarboxylative Alkylation of <i>Gem</i>-difluoroalkenes
  作者：Liting Yu、Mei-Lin Tang、Chang-Mei Si、Zhi Meng、Yongxi Liang、Jilai Han、Xun Sun

  DOI：10.1021/acs.orglett.8b01866

  日期：2018.8.3

  An efficient and mild zinc-mediated decarboxylative alkylation of gem-difluoroalkenes with N-hydroxyphthalimide (NHP) esters, to give monofluoroalkenes in moderate to excellent yields with high Z-selectivity is reported. The reaction tolerates a broad range of functional groups and can be easily scaled up, which thus may pave the way for its further applications in medicinal chemistry and materials

  据报道，用N-羟基邻苯二甲酰亚胺（NHP）酯对宝石-二氟烯烃进行了有效且温和的锌介导的脱羧烷基化，以中等至优异的收率和高Z选择性得到了单氟烯烃。该反应可耐受各种官能团，并且可以轻松按比例放大，因此可为其在药物化学和材料科学中的进一步应用铺平道路。
• TETRAHYDROPYRIDOPYRAZINES MODULATORS OF GPR6
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20150175602A1

  公开（公告）日：2015-06-25

  The present invention provides compounds of formula I: which are useful as modulators of GPR6, pharmaceutical compositions thereof, methods for treatment of conditions associated with GPR6, processes for making the compounds and intermediates thereof.

  本发明提供了式I化合物： 这些化合物作为GPR6调节剂具有用途，包括相关的药物组合物、治疗与GPR6相关病症的方法、制备这些化合物及其中间体的工艺。

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