单叔丁基琥珀酸酯 | 15026-17-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 单叔丁基琥珀酸酯
• 中文别名: 琥珀酸单叔丁酯
• 英文名称: succinic acid mono-tert-butyl ester
• 英文别名: 4-tert-butoxy-4-oxobutanoic acid；mono-tert-butyl succinate；4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• CAS: 15026-17-2
• 化学式: C₈H₁₄O₄
• mdl: MFCD00273441
• 分子量: 174.197
• InChiKey: PCOCFIOYWNCGBM-UHFFFAOYSA-N

物化性质

• 熔点：
  51-54 °C(lit.)
• 沸点：
  92°C/1.5mmHg(lit.)
• 密度：
  1.097±0.06 g/cm3(Predicted)
• 闪点：
  >230 °F
• 溶解度：
  氯仿（微溶）、甲醇（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 危险品运输编号：
  NONH for all modes of transport
• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  贮存于阴凉处，并保持容器密闭，在干燥、通风良好的环境中存放。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Mono-tert-butyl succinate
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

---

Section 3. Composition/information on ingredients.
Ingredient name: Mono-tert-butyl succinate
CAS number: 15026-17-2

---

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.

---

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.

---

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.

---

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.

---

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.

---

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: C8H14O4
Molecular weight: 174.2

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

单叔丁基琥珀酸酯是一种羧酸酯类的有机物，可用作有机中间体。

其制备方法是通过琥珀酸酐与叔丁醇进行反应来获得。

反应信息

• 作为反应物：
  描述：

  单叔丁基琥珀酸酯 在 氘代叔丁醇 、 potassium tert-butylate 作用下， 反应 15.0h， 以73%的产率得到4-(tert-butoxy)-3,3-dideutero-4-oxobutanoic acid
  参考文献：
  名称：

  [EN] DEUTERATED 4-HYDROXYBUTYRIC ACID ANALOGS
  [FR] ANALOGUES DE L'ACIDE 4-HYDROXYBUTYRIQUE DEUTÉRÉS

  摘要：

  这项发明涉及4-羟基丁酸及其新颖衍生物、前药以及上述的药用盐。该发明还提供了包括本发明化合物的药物组合物，并且利用这些组合物治疗嗜睡症、纤维肌痛、其他通过改善夜间睡眠或给予奥司他酸钠治疗有益的疾病或症状的方法。

  公开号：

  WO2014031840A1
• 作为产物：
  描述：

  N-叔丁氧羰基-L-丝氨酸 生成 单叔丁基琥珀酸酯
  参考文献：
  名称：

  Radiolabeled proteins for diagnostic or therapeutic use

  摘要：

  具有特定结构的螯合化合物对于放射性标记靶向分子（如抗体）非常有用。可切割的连接剂将放射性核素金属螯合物连接到抗体上。放射性标记的抗体具有改善的生物分布特性，包括减少在肠道和肾脏内的定位。

  公开号：

  US05112953A1

文献信息

• Plant Growth Regulator Daminozide Is a Selective Inhibitor of Human KDM2/7 Histone Demethylases
  作者：Nathan R. Rose、Esther C. Y. Woon、Anthony Tumber、Louise J. Walport、Rasheduzzaman Chowdhury、Xuan Shirley Li、Oliver N. F. King、Clarisse Lejeune、Stanley S. Ng、Tobias Krojer、Mun Chiang Chan、Anna M. Rydzik、Richard J. Hopkinson、Ka Hing Che、Michelle Daniel、Claire Strain-Damerell、Carina Gileadi、Grazyna Kochan、Ivanhoe K. H. Leung、James Dunford、Kar Kheng Yeoh、Peter J. Ratcliffe、Nicola Burgess-Brown、Frank von Delft、Susanne Muller、Brian Marsden、Paul E. Brennan、Michael A. McDonough、Udo Oppermann、Robert J. Klose、Christopher J. Schofield、Akane Kawamura

  DOI：10.1021/jm300677j

  日期：2012.7.26

  N-demethylation of Nε-methyl lysine residues in histones and are current therapeutic targets. A set of human 2-oxoglutarate analogues were screened using a unified assay platform for JmjC demethylases and related oxygenases. Results led to the finding that daminozide (N-(dimethylamino)succinamic acid, 160 Da), a plant growth regulator, selectively inhibits the KDM2/7 JmjC subfamily. Kinetic and crystallographic

  的JmjC结构氧酶催化Ñ的-demethylation Ñ ε -甲基赖氨酸残基在组蛋白和是当前治疗靶标。使用 JmjC 脱甲基酶和相关加氧酶的统一检测平台筛选了一组人 2-酮戊二酸类似物。结果导致发现 daminozide（N-（二甲氨基）琥珀酸，160 Da），一种植物生长调节剂，选择性抑制 KDM2/7 JmjC 亚家族。动力学和晶体学研究表明，daminozide 通过其酰肼羰基和二甲氨基与活性位点金属螯合。
• [EN] CROSS-LINKED PYRROLOBENZODIAZEPINE DIMER (PBD) DERIVATIVE AND ITS CONJUGATES<br/>[FR] DÉRIVÉ DE DIMÈRE DE PYRROLOBENZODIAZÉPINE RÉTICULÉ (PBD) ET SES CONJUGUÉS
  申请人：HANGZHOU DAC BIOTECH CO LTD

  公开号：WO2020006722A1

  公开（公告）日：2020-01-09

  A novel cross-linked cytotoxic agents, pyrrolobenzo-diazepine dimer (PBD) derivatives, and their conjugates to a cell-binding molecule, a method for preparation of the conjugates and the therapeutic use of the conjugates.

  一种新型的交联细胞毒剂，吡咯苯并二氮杂环二聚体（PBD）衍生物，以及它们与细胞结合分子的结合物，一种制备这些结合物的方法以及这些结合物的治疗用途。
• Nickel‐Mediated Photoreductive Cross Coupling of Carboxylic Acid Derivatives for Ketone Synthesis**
  作者：Jan Brauer、Elisabeth Quraishi、Lisa Marie Kammer、Till Opatz

  DOI：10.1002/chem.202103486

  日期：2021.12.23

  Mediated synthesis: A strategy for the nickel-catalyzed synthesis of ketones using visible light and two carboxylic acid-derived substrates is presented. No expensive iridium catalysts are required, with eco-friendly Hantzsch ester acting as both the photosensitizer and photoreductant. A broad scope of synthesized ketones is presented along with spectroscopical and computational studies of the role

  介导合成：提出了一种使用可见光和两种羧酸衍生底物镍催化合成酮的策略。不需要昂贵的铱催化剂，环保的 Hantzsch 酯既充当光敏剂又充当光还原剂。介绍了广泛的合成酮以及不同反应物作用的光谱和计算研究。
• [EN] SUGAR-LINKER-DRUG CONJUGATES<br/>[FR] CONJUGUÉS DE MÉDICAMENT-SÉQUENCE DE LIAISON DU SUCRE
  申请人：UNIV ARIZONA

  公开号：WO2014145109A1

  公开（公告）日：2014-09-18

  The present disclosure relates to sugar-linker-drug conjugates, of the formula [A-B-]n-L-D, wherein A is a saccharide; B is a spacer, n is an integer selected from 1 to 3; L is a linker group and D is a drug having a chemically reactive functional group selected from the group consisting of a primary or secondary amine, hydroxyl, sulfhydryl, carboxyl, aldehyde and ketone. Pharmaceutical compositions comprising the conjugates and methods of using thern are also provided.

  本公开涉及糖-连接剂-药物共轭物，其化学式为[A-B-]n-L-D，其中A是一种糖类；B是一个间隔物，n是从1到3中选择的整数；L是一个连接基团，D是一种具有从一次或二次胺、羟基、硫醇、羧基、醛基和酮基中选择的化学反应性官能团的药物。还提供了包括这些共轭物的药物组合物和使用方法。
• A multifunctional PEG–PLL drug conjugate forming redox-responsive nanoparticles for intracellular drug delivery
  作者：Zhuxian Zhou、Jianbin Tang、Qihang Sun、William J. Murdoch、Youqing Shen

  DOI：10.1039/c5tb01027f

  日期：——

  Tumor-targeting camptothecin (CPT)-conjugated nanoparticles with high stability and GSH-triggered drug release were developed for cancer targeting drug delivery.

  肿瘤靶向紫杉醇（CPT）共轭纳米颗粒具有高稳定性和谷胱甘肽（GSH）诱导的药物释放，用于癌症靶向药物输送。