D-丙氨酸乙酯盐酸盐 | 6331-09-5

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 丙氨酸类衍生物
• 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: D-丙氨酸乙酯盐酸盐
• 英文名称: D-alanine ethyl ester hydrochloride
• 英文别名: (R)-alanine ethyl ester hydrochloride；[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium;chloride
• CAS: 6331-09-5
• 化学式: C₅H₁₁NO₂*ClH
• 分子量: 153.609
• InChiKey: JCXLZWMDXJFOOI-PGMHMLKASA-N

物化性质

• 熔点：
  76-78 °C

计算性质

• 辛醇/水分配系数(LogP)：
  0.32
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  52.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2922499990
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: H-D-Ala-OEt HCl
Synonyms: (R)-Ethyl 2-aminopropionate HCl

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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: H-D-Ala-OEt HCl
CAS number: 6331-09-5

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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: C5H11NO2.ClH
Molecular weight: 153.6

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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, nitrogen oxides, hydrogen chloride.

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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

制备方法与用途

D-丙氨酸乙酯盐酸盐是一种丙氨酸衍生物。

反应信息

• 作为反应物：
  描述：

  D-丙氨酸乙酯盐酸盐 在 lithium aluminium tetrahydride 作用下， 以74%的产率得到D-氨基丙醇
  参考文献：
  名称：

  Synthese und absolute Konfiguration kettenverzweigter, Cimetidin-analoger Thioether / Synthesis and Absolute Configuration of Chain Branched Cimetidine Analogous Thioethers

  摘要：

  链支化的西米替丁类硫醚，是制备H₂-组胺化合物的有前途的构建模块，从手性氨基烷硫醇合成而来。对映体纯氨基酸或氨基醇作为起始原料。在一个案例中，通过中性和酸性二-O-(4-对甲苯基)酒石酸盐的分离，获得了良好的产率和令人满意的对映体过量。通过X射线衍射和异常色散确定了乙基支化化合物的绝对构型。

  DOI：

  10.1515/znb-1987-0317
• 作为产物：
  描述：

  L(-)-乳酸乙酯 在 palladium on activated charcoal 盐酸 、 三氟甲磺酸酐 、 lutidine 、 氢气 作用下， 生成 D-丙氨酸乙酯盐酸盐
  参考文献：
  名称：

  高光学纯度的N-羟基-α-氨基酸衍生物的有效合成

  摘要：

  通过三氟甲磺酸酯将α-羟基酯转化为化合物3的化学收率范围为78％至89％，光学纯度范围为76％至100％。

  DOI：

  10.1016/s0040-4039(00)95329-2

文献信息

• [EN] VIRAL POLYMERASE INHIBITORS<br/>[FR] INHIBITEURS DE POLYMÉRASE VIRALE
  申请人：BIOTA SCIENT MANAGEMENT

  公开号：WO2011153588A1

  公开（公告）日：2011-12-15

  The present invention relates to viral polymerase inhibitors of formula (I), salts, N-oxides, racemates, enantiomers and isomers thereof, processes for their preparation and their use in the treatment of Flaviviridae viral infections such as Hepatitis C virus (HCV) infections.

  本发明涉及式(I)的病毒聚合酶抑制剂、其盐、N-氧化物、外消旋混合物、对映异构体和同分异构体、其制备方法及其在治疗黄病毒科病毒感染，如丙型肝炎病毒(HCV)感染中的用途。
• [EN] [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES<br/>[FR] [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES
  申请人：BAYER AG

  公开号：WO2021028382A1

  公开（公告）日：2021-02-18

  The present invention covers [1,2,4]triazolo[1,5-c]quinazolin-5-amine compounds of general formula (I) in which R1, R2, R3, R4, R5, R6, R7 and R8 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of cancer or conditions with dysregulated immune responses or other disorders associated with aberrant AHR signaling, as a sole agent or in combination with other active ingredients.

  本发明涵盖了通式（I）中R1、R2、R3、R4、R5、R6、R7和R8如所定义的[1,2,4]三唑并[1,5-c]喹唑啉-5-胺化合物，以及制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是癌症或与异常AHR信号传导相关的疾病，或与失调免疫反应或其他与异常AHR信号传导相关的疾病有关的情况，作为唯一药剂或与其他活性成分组合使用。
• 从羧酸以铱、钴配合物为催化剂并在蓝光照射下制备酰胺的方法
  申请人：大连理工大学

  公开号：CN112778238B

  公开（公告）日：2022-10-28

  本发明涉及一种从羧酸以铱、钴配合物为催化剂并在蓝光照射下制备酰胺的方法，属于化学领域。该方法为：以R取代的羧酸和R1'、R2'取代的胺类为原料，三苯基膦为脱氧剂，在二氯甲烷中，惰性气氛下，并在蓝光照射下，以[Ir(dF(CF3)ppy)2(dtbbpy)]PF6为光催化剂，Co(dmgH)(dmgH2)Cl2为金属配合物催化剂，反应得到酰胺类化合物；所述R为芳基、杂芳基、被保护的氨基、取代的烷基、取代的芳基或取代的被保护的氨基；所述R1'为氢基、取代的烷基、苯基或取代的苯基；所述R2'为氢基、取代的烷基、苯基或取代的苯基。
• Hydantoin-Substituted 4,6-Dichloroindole-2-carboxylic Acids as Ligands with High Affinity for the Glycine Binding Site of the NMDA Receptor
  作者：Michaela Jansen、Heidrun Potschka、Claudia Brandt、Wolfgang Löscher、Gerd Dannhardt

  DOI：10.1021/jm020955n

  日期：2003.1.1

  (amines, sulfonamides, amides, ureas) and cyclic substituents (imidazolidin-2-ones, (thio)hydantoins) led to the discovery that compounds bearing a hydantoin substituent at the C-3 position of the indole nucleus are the most promising ones. In this series the hydantoins, ureas, and imidazolidin-2-ones were identified as very potent inhibitors of the binding of the glycine site specific ligand [(3)H]MDL

  合成了一系列新颖的C-3取代的4,6-二氯吲哚-2-羧酸，以研究在此特定位置上不同氢键供体和受体基团对NMDA受体甘氨酸位点亲和力的影响。这些具有开环（胺，磺酰胺，酰胺，尿素）和环状取代基（咪唑啉丁-2-酮，（硫代）乙内酰脲）的新颖的3-吲哚基甲基衍生物导致发现在C-3位带有乙内酰脲取代基的化合物吲哚核中最有前途的。在这个系列中，乙内酰脲，尿素和咪唑烷基-2-酮被确定为非常有效的甘氨酸位点特异性配体[（3）H] MDL 105,519与猪皮质脑膜结合的抑制剂。由于乙内酰脲可以通过通用的合成方法生产，对乙内酰脲取代的化合物进行了进一步的修饰，以阐明乙内酰脲的3位上的芳香族和脂族部分以及空间受阻化合物（5-取代乙内酰脲）的影响。根据在[[3] H] MDL 105,519置换实验中获得的药理数据和新兴的结构-活性关系，我们确认了现有的药效团模型，该模型表明氢键受体和芳香取代基位于3位吲哚是高亲和力的关键特征。Log
• [EN] SUBSTITUTED PYRIMIDINES<br/>[FR] PYRIMIDINES SUBSTITUÉES
  申请人：MERCK SHARP & DOHME

  公开号：WO2013040790A1

  公开（公告）日：2013-03-28

  Disclosed are substituted pyrimidines useful as HIF prolyl hydroxylase inhibitors to treat anemia and like conditions.

  公开了作为HIF脯氨酰羟化酶抑制剂的有用取代嘧啶，用于治疗贫血及类似病症。