2-氨基-3-氟丁酸 | 50885-01-3

• 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: 2-氨基-3-氟丁酸
• 英文名称: 2-amino-3-fluorobutanoic acid
• 英文别名: 3-fluoro-2-amino-butyric acid；2-azaniumyl-3-fluorobutanoate
• CAS: 50885-01-3
• 化学式: C₄H₈FNO₂
• mdl: MFCD00077450
• 分子量: 121.111
• InChiKey: HJVQOHDATXHIJL-UHFFFAOYSA-N

物化性质

• 熔点：
  186-187
• 沸点：
  248.3±25.0 °C(Predicted)
• 密度：
  1.222±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.9
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Amino-3-fluorobutyric acid
Synonyms:

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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: 2-Amino-3-fluorobutyric acid
CAS number: 50885-01-3

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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, refrigerated.
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: C4H8FNO2
Molecular weight: 121.1

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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 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：

  2-氨基-3-氟丁酸 在 硫酸 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 24.0h， 以87%的产率得到3-Fluoro-2-hydroxybutanoic acid
  参考文献：
  名称：

  [EN] MACROCYCLIC INHIBITORS OF FLAVIVIRIDAE VIRUSES
  [FR] INHIBITEURS MACROCYCLIQUES DE VIRUS FLAVIVIRIDAE

  摘要：

  提供的是化合物I的化合物及其药用可接受的盐和酯。所提供的化合物、组合物和方法对于治疗病毒感染，特别是丙型肝炎感染是有用的。

  公开号：

  WO2013185093A1
• 作为产物：
  描述：

  benzyl 2-(4,5-diphenyl-2-oxo-4-oxazolin-3-yl)-3-fluorobutanoate 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 以99%的产率得到2-氨基-3-氟丁酸
  参考文献：
  名称：

  Reaction of .beta.-hydroxy .alpha.-amino acid derivatives with (diethylamino)sulfur trifluoride (DAST). Synthesis of .beta.-fluoro .alpha.-amino acids

  摘要：

  DOI：

  10.1021/jo00230a033

文献信息

• Reaction of hydrogen fluoride in pyridine solution with -cyano-2 and -amido-2-aziridines. Preparation of β-fluoro α-amino acids and esters by means of acidic hydrolysis and alcoholysis of β-fluoro-α-aminonitriles and/or β-fluoro-α-amino acid amides
  作者：Ayicoué Ayi、Roger Guedj

  DOI：10.1016/s0022-1139(00)85554-2

  日期：1983.11

  The addition of hydrogen fluoride generated from pyridinium poly(hydrogen fluoride) ( Olah's reagent) to some -2-cyano and -2-amido aziridines has been examined.

  已研究了将吡啶鎓聚氟化氢（奥拉试剂）产生的氟化氢添加到某些-2-氰基和-2-氨基氮丙啶上。
• Amino acid analogs. 2. 3-Fluoroamino acids. 1. Chain length three to seven carbon atoms
  作者：Herman Gershon、Maynard W. McNeil、E. D. Bergmann

  DOI：10.1021/jm00270a022

  日期：1973.12
• 19F and1H NMR of aldimines of fluoroamino acids with pyridoxal-5′-phosphate
  作者：Claude Beguin、Sylvain Hamman

  DOI：10.1002/mrc.1270160214

  日期：1981.6

  Abstract1H and 19F NMR spectra were obtained for six Schiff bases (aldimines) formed by pyridoxal‐5′‐phosphate (PLP) with four fluorinated or their two parent non‐fluorinated α‐amino acids (phenylalanine and α‐aminobutyric acid). pKA Values were derived from 1H and 19F titration curves. The imine nitrogen of the aldimines is very basic (∼13) and sensitive to the electron withdrawing effect of fluorine. The pyridine nitrogen is less basic in the aldimines (∼7) than in PLP (8.12) and is less sensitive to the electron withdrawing effect of the fluorine than is the imine nitrogen. The phosphate group has a pK in the same range (∼6) and the chemical shifts of some nuclei are sensitive to both pK values. Protonation of the aldimine causes the 1H signal to shift downfield at the methyl protons of the pyridine ring and at the aldehydic proton of the aldimine for the high pK value (except for the aldimines prepared from the β‐fluorophenylalanine), but upfield at the aromatic proton and at the aldehydic proton of the aldimine for the low pK. Protonation of the aldimine causes the 19F signal of an aryl fluorine to shift downfield but gives an upfield shift at a β‐fluorine. These data are related to the highly conjugated electronic structure of the Schiff bases.
• PANSARE, SUNIL V.;VEDERAS, JOHN C., J. ORG. CHEM., 52,(1987) N 21, 4804-4810
  作者：PANSARE, SUNIL V.、VEDERAS, JOHN C.

  DOI：——

  日期：——
• CASTELHANO, A. L.;HORNE, S.;TAYLOR, G. J.;BILLEDEAU, R.;KRANTZ, A., TETRAHEDRON, 44,(1988) N 17, C. 5451-5466
  作者：CASTELHANO, A. L.、HORNE, S.、TAYLOR, G. J.、BILLEDEAU, R.、KRANTZ, A.

  DOI：——

  日期：——