L-4-氟苯丙氨酸乙酯盐酸盐 | 1534-90-3

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 苯丙氨酸类衍生物
• 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: L-4-氟苯丙氨酸乙酯盐酸盐
• 英文名称: 4-fluoro-L-phenylalanine ethyl ester hydrochloride
• 英文别名: ethyl (S)-2-amino-3-(4-fluorophenyl)propanoate hydrochloride；L-4-fluorophenylalanine ethyl ester hydrochloride；D,L-4-fluorophenylalanine Ethyl Ester Hydrochloride；(S)-Ethyl 2-amino-3-(4-fluorophenyl)propanoate hydrochloride；ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
• CAS: 1534-90-3
• 化学式: C₁₁H₁₄FNO₂*ClH
• 分子量: 247.697
• InChiKey: KMTPBETYAVWMHD-PPHPATTJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.68
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  52.3
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: H-P-Fluoro-Phe-OEt HCl
Synonyms: 4-Fluoro-L-phenylalanine, ethyl ester 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-P-Fluoro-Phe-OEt HCl
CAS number: 1534-90-3

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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: C11H14FNO2.ClH
Molecular weight: 247.7

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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, hydrogen fluoride.

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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：

  L-4-氟苯丙氨酸乙酯盐酸盐 在 三乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 4.0h， 生成 BOC-L-4-氟苯丙氨酸
  参考文献：
  名称：

  磷酸盐和氨基酸酯前药的设计，合成和药代动力学评估，可改善HIV-1蛋白酶抑制剂阿扎那韦的口服生物利用度。

  摘要：

  制备了HIV-1蛋白酶抑制剂（PI）阿扎那韦（1）的磷酸盐和氨基酸前药，并进行了评估，以解决溶解度和吸收限制的问题。尽管磷酸盐前药未能在大鼠中释放1，但亚甲基间隔基的引入促进了前药的活化，但母体暴露量低于直接给药1后的水平。Val氨基酸和Val-Val二肽赋予母体较低的血浆暴露，尽管前药的暴露量很高，反映了良好的吸收。筛选其他氨基酸导致鉴定出1-Phe酯，该酯可改善暴露1并降低循环前药的水平。

  DOI：

  10.1021/acs.jmedchem.9b00002
• 作为产物：
  描述：

  L-4-氟苯丙氨酸 以98的产率得到L-4-氟苯丙氨酸乙酯盐酸盐
  参考文献：
  名称：

  Melphalan derivatives and their use as cancer chemotherapeutic drugs

  摘要：

  本发明涉及基于甲氨蝶呤单元的新型烷基化二肽和三肽，以及一至两个额外的氨基酸或氨基酸衍生物，可用于治疗癌症性疾病。此外，本发明涉及包含本发明的烷基化肽的药物组合物。

  公开号：

  US06992207B2

文献信息

• PYRROLIDINONE GLUCOKINASE ACTIVATORS
  申请人：Berthel Steven Joseph

  公开号：US20090264445A1

  公开（公告）日：2009-10-22

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of metabolic diseases and disorders such as, for example, type II diabetes mellitus.

  提供的化合物为公式（I）： 以及药学上可接受的盐，其中取代基如说明书中所披露。这些化合物以及包含它们的药物组合物，可用于治疗代谢性疾病和障碍，例如，2型糖尿病。
• Endothelin antagonist
  申请人：——

  公开号：US20040038906A1

  公开（公告）日：2004-02-26

  The instant invention relates to some tripeptide derivatives having activity against endothelin a process for preparing them, pharmaceutical composition containing the same and their use in prevention or treatment of some diseases associated with endothelin.

  这项瞬时发明涉及一些三肽衍生物，具有针对内皮素的活性，以及用于制备它们的过程，含有它们的药物组合物以及它们在预防或治疗与内皮素相关的一些疾病中的用途。
• [EN] PROCESS FOR PREPARATION OF NITROGEN MUSTARD DERIVATIVES<br/>[FR] PROCÉDÉ POUR LA PRÉPARATION DE DÉRIVÉS DE MOUTARDE AZOTÉS
  申请人：ONCOPEPTIDES AB

  公开号：WO2016180740A1

  公开（公告）日：2016-11-17

  The present invention provides a process for the production of compound (III) or a deprotected product thereof: comprising reacting compound (II) with chloroacetic acid, in the presence of a reducing agent; wherein PG is a protecting group and R is OH in a suitably protected form or (A). The invention further provides intermediate compounds formed in the process of the invention, and processes for the production of intermediate compounds.

  本发明提供了一种用于生产化合物(III)或其去保护产物的过程：包括在还原剂存在下，将化合物(II)与氯乙酸反应；其中PG是保护基，R是以适当保护形式或(A)的OH基。该发明还提供了在该发明过程中形成的中间化合物，以及生产中间化合物的过程。
• Design and Combinatorial Development of Shield-1 Peptide Mimetics Binding to Destabilized FKBP12
  作者：Daniel Madsen、Frederik P. Jørgensen、Daniel Palmer、Milena E. Roux、Jakob V. Olsen、Mikael Bols、Sanne Schoffelen、Frederik Diness、Morten Meldal

  DOI：10.1021/acscombsci.9b00197

  日期：2020.3.9

  rapid structure evaluation prior to off-bead resynthesis. Subsequently, a series of 19 compounds were prepared and tested using a competitive fluorescence polarization assay, which led to the discovery of peptide ligands with low micromolar binding affinity towards the DD. The methodology represents a rapid approach for identification of a novel structure scaffold, where the screening and initial structure

  在计算设计的基础上，已针对由小三肽和三唑封端的N末端组成的微粒编码的PEGA1900珠制备了聚焦的单珠单化合物文库。针对人FKBP12蛋白的双点突变版本（称为去稳定结构域（DD））筛选了该文库。受解码的文库命中率的启发，在新颖的珠上检测方法中筛选了非天然肽结构，这对于在离珠重新合成之前进行快速结构评估很有用。随后，制备了19种化合物，并使用竞争荧光偏振分析法进行了测试，这导致发现了对DD具有低微摩尔结合亲和力的肽配体。该方法代表了一种鉴定新型结构支架的快速方法，
• [EN] PIPERAZINE DERIVATIVE, PREPARATION METHOD THEREFOR AND USE THEREOF<br/>[FR] DÉRIVÉ DE PIPÉRAZINE, SON PROCÉDÉ DE PRÉPARATION ET SON UTILISATION<br/>[ZH] 哌嗪类衍生物及其制备方法和用途
  申请人：ZHEJIANG HISUN PHARM CO LTD

  公开号：WO2022057849A1

  公开（公告）日：2022-03-24

  本发明涉及哌嗪类衍生物、其制备方法及其在医药上的应用。具体而言，本发明涉及一种通式(I)所示的哌嗪类衍生物、其制备方法及其可药用的盐，或其前药，以及它们作为治疗剂、特别是作为凝血因子XIa(FXIa)抑制剂的用途，其中通式(I)中的各取代基的定义与说明书中的定义相同，