丙二酸叔丁酯苯甲酯 | 72594-86-6

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸酯及其衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 丙二酸叔丁酯苯甲酯
• 中文别名: 苄基叔丁基丙二酸酯；丙二酸苄酯叔丁酯；丙二酸苄基叔丁酯
• 英文名称: 1-benzyl 3-(tert-butyl) malonate
• 英文别名: benzyl tert-butyl malonate；1-O-benzyl 3-O-tert-butyl propanedioate
• CAS: 72594-86-6
• 化学式: C₁₄H₁₈O₄
• mdl: MFCD01075175
• 分子量: 250.295
• InChiKey: XKXXXODAXXAFNP-UHFFFAOYSA-N

物化性质

• 沸点：
  312.1±17.0 °C(Predicted)
• 密度：
  1.096±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 海关编码：
  2917190090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Benzyl tert-butyl malonate
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: Benzyl tert-butyl malonate
CAS number: 72594-86-6

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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: C14H18O4
Molecular weight: 250.3

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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：

  丙二酸叔丁酯苯甲酯 在 palladium on activated charcoal 氢气 作用下， 生成 丙二酸单叔丁酯
  参考文献：
  名称：

  [3H] BBL454的合成和生物学表征，一种新型CCK2选择性放射性标记的激动剂，具有原始药理特性。

  摘要：

  [（3）H] BBL454，一种新的CCK（2）选择性tri化激动剂是通过对胆囊收缩素五肽衍生物N末端引入的5-氨基戊炔-1-基部分进行还原tri化而制备的。在用大鼠CCK（2）受体转染的CHO细胞上测定此标记化合物的结合特性。[（3）H] BBL454能够区分CCK（2）受体的两个亲和状态，这是其有效性的补充指示，可用于进一步探索该受体的异质性。

  DOI：

  10.1016/j.bmcl.2003.11.001
• 作为产物：
  描述：

  丙二酸单叔丁酯 、 溴甲苯 在 三乙胺 作用下， 以 乙腈 为溶剂， 以81%的产率得到丙二酸叔丁酯苯甲酯
  参考文献：
  名称：

  通过相转移催化α-氨基丙二酸酯的对映选择性α-烷基化反应构建手性α-氨基季铵盐立体中心

  摘要：

  成功开发了一种通过相转移催化α-烷基化合成α-酰胺基-α-烷基丙二酸酯的有效对映选择性合成方法。在（S，S）-3,4,5-三氟苯基-NAS溴化物的存在下，在相转移催化条件下（50％KOH，甲苯，-40°C）下的α-氨基戊酸酯的α-烷基化反应，得到相应的α -酰胺基-α-烷基丙二酸酯的化学产率高（高达99％）和旋光产率（高达97％ee），可以很容易地转化为带有α-氨基季立体中心的多功能手性中间体。通过手性氮杂内酯，恶唑啉和非天然α-氨基酸的合成证明了该方法的合成潜力。

  DOI：

  10.1021/jo502791d

文献信息

• [EN] 1,4-DIARYL-DIHYDROPYRIMIDIN-2-ONES AND THEIR USE AS HUMAN NEUTROPHIL ELASTASE INHIBITORS<br/>[FR] 1,4-DIARYL-DIHYDROPYRIMIDIN-2-ONES ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'ELASTASE DU NEUTROPHILE HUMAINE
  申请人：BAYER HEALTHCARE AG

  公开号：WO2005082864A1

  公开（公告）日：2005-09-09

  The invention relates to novel heterocyclic derivatives of the general formula (I), processes for their preparation, and their use in medicaments, especially for the treatment of chronic obstructive pulmonary diseases, acute coronary syndrome, acute myocardial infarction and heart failure development.

  这项发明涉及一般式(I)的新型杂环衍生物，其制备方法以及它们在药物中的应用，特别是用于治疗慢性阻塞性肺病、急性冠状动脉综合征、急性心肌梗死和心力衰竭的发展。
• [EN] PROTEIN TYROSINE PHOSPHATASE DEGRADERS AND METHODS OF USE THEREOF<br/>[FR] AGENTS DE DÉGRADATION DE PROTÉINE TYROSINE PHOSPHATASE ET LEURS MÉTHODES D'UTILISATION
  申请人：CALICO LIFE SCIENCES LLC

  公开号：WO2021127586A1

  公开（公告）日：2021-06-24

  Provided herein are compounds, compositions, and methods useful for degrading protein tyrosine phosphatase, e.g., protein tyrosine phosphatase non-receptor type 2 (PTPN2) and/or protein tyrosine phosphatase non-receptor type 1 (PTPN1), and for treating related diseases favorably responsive to PTPN1 or PTPN2 inhibitor treatment, e.g., a cancer 5 or a metabolic disease.

  本文提供了一些有用于降解蛋白酪氨酸磷酸酶的化合物、组合物和方法，例如蛋白酪氨酸磷酸酶非受体型2（PTPN2）和/或蛋白酪氨酸磷酸酶非受体型1（PTPN1），以及用于治疗对PTPN1或PTPN2抑制剂治疗有良好反应的相关疾病，例如癌症或代谢性疾病。
• Selective photoredox decarboxylation of α-ketoacids to allylic ketones and 1,4-dicarbonyl compounds dependent on cobaloxime catalysis
  作者：Hong Zhang、Qian Xiao、Xu-Kuan Qi、Xue-Wang Gao、Qing-Xiao Tong、Jian-Ji Zhong

  DOI：10.1039/d0cc05580h

  日期：——

  The cobaloxime catalyst enables dehydrogenation to generate the formation of new olefins. The generality, good substrate scope and mild conditions are good features in the photoredox/cobaloxime catalysis protocol, and this method will provide new opportunities for the functionalization of more olefins.

  描述了光氧化还原/钴肟共催化的α-酮酸和甲基丙烯酸酯的偶联反应，以获得烯丙基酮。如果没有钴肟肟催化剂，则会生成1,4-二羰基化合物。该钴肟肟催化剂能够脱氢以生成新的烯烃。通用性，良好的底物范围和温和的条件是光氧化还原/钴氧肟催化方案的良好特征，该方法将为更多烯烃的功能化提供新的机会。
• [EN] RADIOLABELED AMINO ACIDS FOR DIAGNOSTIC IMAGING<br/>[FR] ACIDES AMINÉS RADIO-MARQUÉS POUR IMAGERIE DE DIAGNOSTIC
  申请人：BAYER PHARMA AG

  公开号：WO2012150220A1

  公开（公告）日：2012-11-08

  This invention relates to novel compounds suitable for labeling by 18F and to the corresponding 18F labeled compounds themselves, 19F-fluorinated analogues thereof and their use as reference standards, methods of preparing such compounds, compositions comprising such compounds, kits comprising such compounds or compositions and uses of such compounds, compositions or kits for diagnostic imaging by Positron Emission Tomography (PET).

  这项发明涉及适合用18F标记的新化合物，以及相应的18F标记化合物本身，其19F-氟化类似物及其作为参考标准的用途，制备这种化合物的方法，包含这种化合物的组合物，包含这种化合物或组合物的试剂盒以及用于正电子发射断层扫描（PET）的这种化合物、组合物或试剂盒的用途。
• Radiolabeled amino acids for diagnostic imaging
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：EP2520556A1

  公开（公告）日：2012-11-07

  This invention relates to novel compounds suitable for labeling by 18F and to the corresponding 18F labeled compounds themselves, 19F-fluorinated analogues thereof and their use as reference standards, methods of preparing such compounds, compositions comprising such compounds, kits comprising such compounds or compositions and uses of such compounds, compositions or kits for diagnostic imaging by Positron Emission Tomography (PET).

  这项发明涉及适合用18F标记的新化合物，以及相应的18F标记化合物本身，其19F-氟化类似物及其作为参考标准的用途，制备这种化合物的方法，包含这种化合物的组合物，包含这种化合物或组合物的试剂盒以及用于正电子发射断层扫描（PET）的这种化合物、组合物或试剂盒的用途。