16115-68-7

• 常用中文名：L-天门冬氨酸二乙酯盐酸盐
• 常用英文名：L-Aspartic acid diethyl ester hydrochloride
• CAS号：16115-68-7
• 分子式：C₈H₁₆ClNO₄
• 分子量：225.670
• 相关类别： 生物化工 氨基酸及其衍生物 天然氨基酸及其衍生物
• 发布时间：2018-04-27 08:00:00
• 更新时间：2024-01-11 17:25:18
• H-Asp(Oet)-Oet。HCl是天冬氨酸衍生物[1]。

名称

• 中文名: L-天冬氨酸二乙酯盐酸盐
• 英文名: L-Aspartic acid diethyl ester hydrochloride
• 中文别名: L-天门冬氨酸二乙酯盐酸盐
• 英文别名: Diethyl L-aspartate hydrochloride (1:1); H-ASP(OET)-OET HCL; H-Asp(OEt)-OEt hydrochloride; Diethyl L-Aspartate Hydrochloride; L-Aspartic Acid Diethyl Ester Hydrochloride; H-Asp(OEt)-OEt·HCl; L-Aspartic acid, diethyl ester, hydrochloride (1:1); H-Asp(OEt)-OEt.HCl

物化性质

• 密度: 1.102g/cm3
• 沸点: 259.5ºC at 760mmHg
• 熔点: 105.0 to 109.0 °C
• 分子式: C₈H₁₆ClNO₄
• 分子量: 225.670
• 闪点: 97.5ºC
• 精确质量: 225.076782
• PSA: 78.62000
• LogP: 1.33230
• 外观性状: Solid
• 蒸汽压: 0.0129mmHg at 25°C
• 折射率: 1.45
• 储存条件: Store at 0°C
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:2

  3.氢键受体数量:5

  4.可旋转化学键数量:7

  5.互变异构体数量:无

  6.拓扑分子极性表面积78.6

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:181

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:2

• 更多:

  1.性状：未确定

  2.密度（g/mL,25/4℃）：未确定

  3.相对蒸汽密度（g/mL,空气=1）：未确定

  4.熔点（ºC）：未确定

  5.沸点（ºC,常压）：未确定

  6.沸点（ºC,5.2kPa）：未确定

  7.折射率：未确定

  8.闪点（ºC）：未确定

  9.比旋光度（º）：未确定

  10.自燃点或引燃温度（ºC）：未确定

  11.蒸气压（kPa,25ºC）：未确定

  12.饱和蒸气压（kPa,60ºC）：未确定

  13.燃烧热（KJ/mol）：未确定

  14.临界温度（ºC）：未确定

  15.临界压力（KPa）：未确定

  16.油水（辛醇/水）分配系数的对数值：未确定

  17.爆炸上限（%,V/V）：未确定

  18.爆炸下限（%,V/V）：未确定

  19.溶解性：未确定

生物活性

• 描述: H-Asp(Oet)-Oet。HCl是天冬氨酸衍生物[1]。
• 相关类别:
  研究领域 >> 其他
  信号通路 >> 其他 >> 其他
• 体外研究: 氨基酸和氨基酸衍生物已被商业化用作能量补充剂。它们影响合成代谢激素的分泌、运动期间的燃料供应、压力相关任务期间的精神表现,并防止运动引起的肌肉损伤。它们被认为是有益的能生膳食物质[1]。
• 参考文献:

  [1]. Luckose F, et al. Effects of amino acid derivatives on physical, mental, and physiological activities. Crit Rev Food Sci Nutr. 2015;55(13):1793-1144.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: H-Asp(OEt)-OEt HCl Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:H-Asp(OEt)-OEt HCl CAS number:16115-68-7 Section4. 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. Section5. 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. Section6. 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. Section7. 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: Section8. 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. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data No data Melting point: Flash point:No data Density:No data Molecular formula:C8H15NO4.ClH Molecular weight:225.7 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. 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. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. 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

安全

• 危害码 (欧洲): Xi
• 危险品运输编码: NONH for all modes of transport

合成路线

64-17-5 56-84-8 ~99% 16115-68-7

文献：LUDWIG-MAXIMILIANS-UNIVERSITAET MUENCHEN Patent: WO2006/94770 A2, 2006 ; Location in patent: Page/Page column 12-13 ;

56-84-8 ~% 16115-68-7

文献：US4215070 A1, ;

57471-70-2 ~% 16115-68-7

文献：Synthesis, , # 20 art. no. N44611SS, p. 3247 - 3254

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