己二酸单苄酯 | 40542-90-3

• 物质功能分类: 生物 - 细胞培养 - 添加剂
• 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: 己二酸单苄酯
• 英文名称: adipic acid monobenzyl ester
• 英文别名: 6-(benzyloxy)-6-oxohexanoic acid；6-oxo-6-phenylmethoxyhexanoic acid
• CAS: 40542-90-3
• 化学式: C₁₃H₁₆O₄
• mdl: MFCD00441728
• 分子量: 236.268
• InChiKey: CQSWISNVQPOAEM-UHFFFAOYSA-N

物化性质

• 熔点：
  39 °C
• 沸点：
  205-209 °C(Press: 1 Torr)
• 密度：
  1.142 g/cm3
• 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)：
  1.8
• 重原子数：
  17
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,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: Adipic acid monobenzyl ester
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: Adipic acid monobenzyl ester
CAS number: 40542-90-3

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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: C13H16O4
Molecular weight: 236.3

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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：

  己二酸单苄酯 在 palladium on activated charcoal 磺酰氯 、 1,4-环己二烯 、 cis-1,2,3,6-tetrahydrophthalic acid 、 caesium carbonate 、 三乙胺 作用下， 以 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 反应 23.0h， 生成 6-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexanoic acid
  参考文献：
  名称：

  Synthesis and Reactivity of 5-Fluorouracil/Cytarabine Mutual Prodrugs

  摘要：

  Two mutual prodrugs, in which two different anti-cancer drugs are attached to the same molecule via labile linkages, are synthesized and examined kinetically. One of the mutual prodrugs loses a drug component under physiological conditions within an hour, but the other mutual prodrug (having a longer spacer between the two drugs) is stable to chemical degradation even at higher pH values. Thus, enzymatic hydrolysis alone will release the two anti-cancer drugs. The potential value of anti-cancer mutual prodrugs is discussed.

  DOI：

  10.1021/jo971076p
• 作为产物：
  描述：

  6-溴己酸苄酯 在 溶剂黄146 、 sodium nitrite 作用下， 以 二甲基亚砜 为溶剂， 反应 48.0h， 以45%的产率得到己二酸单苄酯
  参考文献：
  名称：

  [EN] NOVEL LIGANDS FOR ASIALOGLYCOPROTEIN RECEPTOR
  [FR] NOUVEAUX LIGANDS POUR LE RÉCEPTEUR D'ASIALOGLYCOPROTÉINE

  摘要：

  公开号：

  WO2022084331A3

文献信息

• DERIVATIVES OF RELEBACTAM AND USES THEREOF
  申请人：ARIXA PHARMACEUTICALS, INC.

  公开号：US20200102307A1

  公开（公告）日：2020-04-02

  Derivatives of relebactam, therapeutic methods of using the derivatives of relebactam, particularly in combination with β-lactam antibiotics and pharmaceutical compositions thereof are disclosed. The derivatives of relebactam are suitable for oral administration.

  Relebactam的衍生物、使用Relebactam的衍生物的治疗方法，特别是与β-内酰胺类抗生素结合使用以及其制药组合物已被披露。Relebactam的衍生物适合口服给药。
• [EN] DUAL ACTION NITRIC OXIDE DONORS AND THEIR USE AS ANTIMICROBIAL AGENTS<br/>[FR] DONNEURS D'OXYDE NITRIQUE À DOUBLE ACTION ET LEUR UTILISATION COMME AGENTS ANTIMICROBIENS
  申请人：NEWSOUTH INNOVATIONS PTY LTD

  公开号：WO2014071457A1

  公开（公告）日：2014-05-15

  The present invention relates generally to conjugates comprising a nitric oxide donor and an acyl homoserine lactone, fimbrolide, fimbrolide derivative, dihydropyrrolone or indole, and to the use of such conjugates as antimicrobial agents.

  本发明涉及一般地与一氧化氮供体和酰基同源丁氨酸内酯、菲螺啉、菲螺啉衍生物、二氢吡咯酮或吲哚构成的结合物，以及将这些结合物用作抗微生物剂的用途。
• Beta-lactamase inhibitors and uses thereof
  申请人：ARIXA PHARMACEUTICALS, INC.

  公开号：US10085999B1

  公开（公告）日：2018-10-02

  β-Lactamase inhibiting compounds, therapeutic methods of using the β-lactamase inhibiting compounds, particularly in combination with β-lactam antibiotics and pharmaceutical compositions thereof are disclosed. The β-lactamase inhibiting compounds are suitable for oral administration.

  β-内酰胺酶抑制化合物，使用β-内酰胺酶抑制化合物的治疗方法，特别是与β-内酰胺类抗生素结合以及其制药组合物被披露。这些β-内酰胺酶抑制化合物适合口服给药。
• Copper-Catalyzed Decarboxylative Difluoromethylation
  作者：Xiaojun Zeng、Wenhao Yan、Samson B. Zacate、Tzu-Hsuan Chao、Xiaodong Sun、Zhi Cao、Kate G. E. Bradford、Matthew Paeth、Sam B. Tyndall、Kundi Yang、Tung-Chun Kuo、Mu-Jeng Cheng、Wei Liu

  DOI：10.1021/jacs.9b05363

  日期：2019.7.24

  We report herein a highly efficient Cu-catalyzed protocol for the conversion of aliphatic carboxylic acids to the corresponding difluoromethylated analogues. This robust, operationally simple and scalable protocol tolerates a variety of functional groups and can convert a diverse array of acid-containing complex molecules to the alkyl-CF2H products. Mechanistic studies support the involvement of alkyl

  我们在此报告了一种高效的铜催化方案，用于将脂肪族羧酸转化为相应的二氟甲基化类似物。这种稳健、操作简单且可扩展的协议可以容忍多种官能团，并且可以将各种含酸的复杂分子转化为烷基-CF2H 产品。机理研究支持烷基自由基的参与。
• AZTREONAM DERIVATIVES AND USES THEREOF
  申请人：ARIXA PHARMACEUTICALS, INC.

  公开号：US20190100516A1

  公开（公告）日：2019-04-04

  Disclosed herein are aztreonam derivatives, therapeutic methods of using the aztreonam derivatives, particularly in combination with β-lactamase inhibitors, and pharmaceutical compositions thereof. The aztreonam derivatives can be administered orally to provide orally bioavailable aztreonam.

  本文披露了阿特雷纳姆衍生物，使用阿特雷纳姆衍生物的治疗方法，特别是与β-内酰胺酶抑制剂结合使用的方法，以及它们的药物组成物。这些阿特雷纳姆衍生物可以口服给药，从而提供口服可利用的阿特雷纳姆。