DL-白氨酸乙酯 | 10348-47-7

• 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: DL-白氨酸乙酯
• 中文别名: DL-2-羟基-4-甲基戊酸乙酯
• 英文名称: ethyl 2-hydroxy-4-methylpentanoate
• 英文别名: Ethyl 2-hydroxy-4-methylvalerate
• CAS: 10348-47-7
• 化学式: C₈H₁₆O₃
• 分子量: 160.213
• InChiKey: QRHOWVDPHIXNEN-UHFFFAOYSA-N

物化性质

• 沸点：
  185 °C
• 密度：
  0.97
• LogP：
  1.333 (est)
• 保留指数：
  1043

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  11
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• WGK Germany：
  3

SDS

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Section I.Chemical Product and Company Identification
Chemical Name Ethyl DL-Leucate
Portland OR
Synonym Pentanoic acid, 2-hydroxy-4-methyl-, ethyl ester
(CA INDEX NAME); DL-2-Hydroxy-4-methylvaleric
Acid Ethyl Ester; DL-Leucic Acid Ethyl Ester;
Ethyl DL-2-Hydroxy-4-methylvalerate
Chemical Formula C8H16O3
CAS Number 10348-47-7

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Section II. Composition and Information on Ingredients
Toxicology Data
Chemical Name CAS Number Percent (%) TLV/PEL
10348-47-7 Min. 98.0 (GC) Not available. Not available.
Ethyl DL-Leucate

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Section III. Hazards Identification
Acute Health Effects No specific information is available in our data base regarding the toxic effects of this material for humans. However,
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
this compound.
Chronic Health Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

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Section IV. First Aid Measures
Eye Contact Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15
minutes. Get medical attention.
Skin Contact In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing
before reuse. Thoroughly clean shoes before reuse. Get medical attention.
If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
Inhalation
waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
improve.
INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
Ingestion
Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic
material was ingested; the absence of such signs, however, is not conclusive.

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Section V. Fire and Explosion Data
Not available.
Combustible. Auto-Ignition
Flammability
Flash Points Flammable Limits Not available.
Not available.
These products are toxic carbon oxides (CO, CO2).
Combustion Products
Fire Hazards Not available.
Risks of explosion of the product in presence of mechanical impact: Not available.
Explosion Hazards
Risks of explosion of the product in presence of static discharge: Not available.
Fire Fighting Media
SMALL FIRE: Use DRY chemical powder.
LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
and Instructions
Consult with local fire authorities before attempting large scale fire-fighting operations.
Continued on Next Page
Ethyl DL-Leucate

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Section VI. Accidental Release Measures
Spill Cleanup Combustible material.
Keep away from heat. Mechanical exhaust required. Stop leak if without risk. Finish cleaning the spill by rinsing any
Instructions
contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
disposal.

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Section VII. Handling and Storage
COMBUSTIBLE. Keep away from heat. Mechanical exhaust required. Avoid excessive heat and light. Do not breathe
Handling and Storage
gas/fumes/ vapor/spray.
Information
Always store away from incompatible compounds such as oxidizing agents.

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Section VIII. Exposure Controls/Personal Protection
Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their respective
Engineering Controls
threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a
Personal Protection
specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
Exposure Limits Not available.

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Section IX. Physical and Chemical Properties
Liquid. (Clear, colorless.) Solubility
Physical state @ 20°C Not available.
0.97 (water=1)
Specific Gravity
Molecular Weight 160.21 Partition Coefficient
Not available.
Boiling Point 185°C (365°F) Vapor Pressure Not available.
Not available. Not available.
Melting Point Vapor Density
Refractive Index 1.42 Volatility Not available.
Not available. Not available.
Critical Temperature Odor
Viscosity Not available. Taste Not available.

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Section X. Stability and Reactivity Data

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This material is stable if stored under proper conditions. (See Section VII for instructions)
Stability
Conditions of Instability Avoid excessive heat and light.
Incompatibilities
Reactive with oxidizing agents.

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Section XI. Toxicological Information
Not available.
RTECS Number
Eye Contact. Ingestion. Inhalation.
Routes of Exposure
Not available.
Toxicity Data
Chronic Toxic Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
No specific information is available in our data base regarding the toxic effects of this material for humans. However,
Acute Toxic Effects
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this
compound.

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Section XII. Ecological Information
Not available.
Ecotoxicity
Environmental Fate Not available.
Continued on Next Page
Ethyl DL-Leucate

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Section XIII. Disposal Considerations
Waste Disposal Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
federal, state and local regulations when disposing of the substance.

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Section XIV. Transport Information
Not a DOT controlled material (United States).
DOT Classification
PIN Number Not applicable.
Proper Shipping Name Not applicable.
Packing Group (PG) Not applicable.
DOT Pictograms

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Section XV. Other Regulatory Information and Pictograms
TSCA Chemical Inventory This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40
CFR 720.36 (C) for those products not on the inventory list:
(EPA)
(i) These products are supplied solely for use in research and development by or under the supervision of a technically
qualified individual as defined in 40 CFR 720.0 et sec.
(ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
supplied on an MSDS sheet.
WHMIS Classification CLASS B-3: Combustible liquid with a flash point between 37.8°C (100°F) and 93.3°C (200°F).
On NDSL.
(Canada)
EINECS Number (EEC) 233-760-9
EEC Risk Statements Not available.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  DL-白氨酸乙酯 在 吡啶 作用下， 反应 293.0h， 生成 (S)-(-)-乙基白氨酸酯
  参考文献：
  名称：

  通过相应乙酸盐的微生物不对称水解合成旋光炔醇和α-羟基酯

  摘要：

  枯草芽孢杆菌变种对消旋炔醇和α-羟基酯的乙酸酯的不对称水解。尼日尔提供了7–90％的光学纯度的旋光乙酸酯和醇。通过该微生物方法制备光学纯的扁桃酸的两种对映体。

  DOI：

  10.1016/0040-4020(80)85030-7
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 生成 DL-白氨酸乙酯
  参考文献：
  名称：

  Nicolle, Bulletin de la Societe Chimique de France, 1926, vol. <4>39, p. 65

  摘要：

  DOI：

文献信息

• [EN] MACROCYCLIC INHIBITORS OF HEPATITIS C PROTEASE<br/>[FR] INHIBITEURS MACROCYCLIQUES DE LA PROTÉASE DU VIRUS DE L'HÉPATITE C
  申请人：PHENOMIX CORP

  公开号：WO2010033466A1

  公开（公告）日：2010-03-25

  The invention provides macrocyclic compounds inhibitory to the Hepatitis C viral protease, compositions and combinations including the compounds, methods of treatment of conditions wherein inhibition of the Hepatitis C viral protease is medically indicated, and methods of treatment of a Hepatitis C viral infection in a human patient.

  本发明提供了一种抑制丙型肝炎病毒蛋白酶的大环化合物，包括该化合物的组合物、组合物、治疗方法，在医学上有抑制丙型肝炎病毒蛋白酶的指征的条件下的治疗方法，以及治疗人类患者丙型肝炎病毒感染的方法。
• ANTAGONISTS OF HUMAN INTEGRIN (ALPHA4)(BETA7)
  申请人：Morphic Therapeutic, Inc.

  公开号：US20190315692A1

  公开（公告）日：2019-10-17

  Disclosed are small molecule antagonists of α4β7 integrin, and methods of using them to treat a number of specific diseases or conditions.

  揭示了α4β7整合素的小分子拮抗剂，以及使用它们治疗多种特定疾病或病况的方法。
• [EN] COMPOUNDS FOR THE TREATMENT OF HIV<br/>[FR] COMPOSÉS POUR TRAITER LE VIH
  申请人：GILEAD SCIENCES INC

  公开号：WO2013006738A1

  公开（公告）日：2013-01-10

  The invention provides compounds of formula (I): or a salt thereof as described herein. The invention also provides pharmaceutical compositions comprising a compound of formula (I), processes for preparing compounds of formula (I), intermediates useful for preparing compounds of formula I and therapeutic methods for treating a Retroviridae viral infection including an infection caused by the HIV virus.

  本发明提供了如下式（I）的化合物或其盐，还提供了包含如下式（I）化合物的药物组合物，制备如下式（I）化合物的方法，用于制备如下式（I）化合物的中间体以及治疗Retroviridae病毒感染的治疗方法，包括由HIV病毒引起的感染。
• Asymmetric Synthesis of <i>N</i> ‐Substituted α‐Amino Esters from α‐Ketoesters via Imine Reductase‐Catalyzed Reductive Amination
  作者：Peiyuan Yao、James R. Marshall、Zefei Xu、Jesmine Lim、Simon J. Charnock、Dunming Zhu、Nicholas J. Turner

  DOI：10.1002/anie.202016589

  日期：2021.4.12

  N‐Substituted α‐amino esters are widely used as chiral intermediates in a range of pharmaceuticals. Here we report the enantioselective biocatalyic synthesis of N‐substituted α‐amino esters through the direct reductive coupling of α‐ketoesters and amines employing sequence diverse metagenomic imine reductases (IREDs). Both enantiomers of N‐substituted α‐amino esters were obtained with high conversion

  N-取代的 α-氨基酯广泛用作一系列药物中的手性中间体。在这里，我们报道了使用序列不同的宏基因组亚胺还原酶（IRED）通过α-酮酯和胺的直接还原偶联来对映选择性生物催化合成N-取代的α-氨基酯。在温和的反应条件下，得到了两种N-取代的α-氨基酯对映体，具有高转化率和优异的对映选择性。此外，>20 还进行了不同的制备规模转换，突出了该系统的可扩展性。
• Expeditious Microwave-Assisted Synthesis of 5-Alkoxyoxazoles from α-Triflyloxy Esters and Nitriles
  作者：Laurie-Anne Jouanno、Cyrille Sabot、Pierre-Yves Renard

  DOI：10.1021/jo301527t

  日期：2012.10.5

  A rapid and general access to diversely substituted 5-alkoxyoxazoles 2 (i.e., R1, R2 = alkyl, phenyl) from easily accessible α-triflyloxy/hydroxy esters 1 and nitriles with good yields (41–76%) is reported. The versatility of the cyclization is shown for a range of substrates with high selectivity toward triflates over mesylates and proved to be compatible with sensitive functional groups. As an illustration

  据报道，从易于获得的α-三氟乙氧基/羟基酯1和腈中，可以快速，普遍地获得各种取代的5-烷氧基恶唑2（即R 1，R 2 =烷基，苯基），产率高（41-76％）。示出了环化的多功能性，其对于一系列对甲磺酸酯上的三氟甲磺酸酯具有高选择性的底物，并证明与敏感的官能团相容。为了说明这种转变，最近分离出的羟基吡啶甲基多juguinate 4的第一个合成过程是通过5-烷氧基恶唑和丙烯酸的杂Diels-Alder反应，然后进行原脱羧反应，分四个步骤完成的。

表征谱图