N-乙酰-DL-4-氟苯基苯胺 | 17481-06-0

• 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: N-乙酰-DL-4-氟苯基苯胺
• 中文别名: N-乙酰基-4-氟-DL-苯丙氨酸；N-乙酰-DL-4-氟苯丙氨酸；N-乙酰-DL-4-氟苯基丙氨酸
• 英文名称: rac-Ac-p-F-Phe-OH
• 英文别名: N-acetyl-p-fluoro-dl-phenylalanine；N-acetyl-4-fluoro-DL-phenylalanine；N-Acetyl-4-fluor-DL-phenylalanin；N-acetyl-4-fluoro-3-phenyl-DL-alanine；2-acetamido-3-(4-fluorophenyl)propanoic acid
• CAS: 17481-06-0
• 化学式: C₁₁H₁₂FNO₃
• 分子量: 225.22
• InChiKey: NRLBRFQYMSTLJK-UHFFFAOYSA-N

物化性质

• 熔点：
  150-153 °C(lit.)
• 沸点：
  458.9±40.0 °C(Predicted)
• 密度：
  1.2317 (estimate)
• 稳定性/保质期：
  常温常压下稳定，避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• TSCA：
  Yes
• 危险品标志：
  Xi
• WGK Germany：
  3
• 海关编码：
  2924299090
• 安全说明：
  S24/25
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	n- Acetyl-4-Fluoro-DL-Phenylalanine 98% Material Safety Data Sheet
Synonym:	Non
CAS:	17481-06-0

Section 1 - Chemical Product MSDS Name:n- Acetyl-4-Fluoro-DL-Phenylalanine 98% Material Safety Data Sheet
Synonym:Non

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
17481-06-0	N-Acetyl-4-fluoro-DL-phenylalanine	98%	241-495-5

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water fog, dry chemical, carbon dioxide, or regular foam. Use agent most appropriate to extinguish fire.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 17481-06-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystals
Color: colorless, white semi-transparent
Odor: aromatic odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 150 - 153 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H12FNO3
Molecular Weight: 225.22

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures. Has not been fully evaluated.
Conditions to Avoid:
Incompatible materials, none reported, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing materials.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 17481-06-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-Acetyl-4-fluoro-DL-phenylalanine - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 17481-06-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17481-06-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17481-06-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-乙酰-DL-4-氟苯基苯胺 在 盐酸 作用下， 生成 DL-对氟苯丙氨酸
  参考文献：
  名称：

  The Synthesis of 2-Fluoro-DL-tyrosine and 2-Fluoro-4-methoxy-DL-phenylalanine

  摘要：

  DOI：

  10.1021/ja01160a113
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide 作用下， 生成 N-乙酰-DL-4-氟苯基苯胺
  参考文献：
  名称：

  The Synthesis of 2-Fluoro-DL-tyrosine and 2-Fluoro-4-methoxy-DL-phenylalanine

  摘要：

  DOI：

  10.1021/ja01160a113

文献信息

• [EN] GRANZYME B DIRECTED IMAGING AND THERAPY<br/>[FR] IMAGERIE DU GRANZYME B ET THÉRAPIE DIRIGÉES CONTRE LE GRANZYME B
  申请人：CYTOSITE BIOPHARMA INC

  公开号：WO2019160916A1

  公开（公告）日：2019-08-22

  Provided herein are heterocyclic compounds useful for imaging Granzyme B. Methods of imaging Granzyme B, combination therapies, and kits comprising the Granzyme B imaging agents are also provided.

  本文提供了用于成像Granzyme B的杂环化合物。还提供了成像Granzyme B的方法、联合疗法以及包含Granzyme B成像试剂的试剂盒。
• Minisci‐Type Alkylation of <i>N</i> ‐Heteroarenes by <i>N</i> ‐(Acyloxy)phthalimide Esters Mediated by a Hantzsch Ester And Blue LED Light
  作者：Jiacheng Li、Suan Siang Tan、Sara Helen Kyne、Philip Wai Hong Chan

  DOI：10.1002/adsc.202101195

  日期：2022.2.15

  A synthetic method that enables the Hantzsch ester-mediated Minisci-type C2-alkylation of quinolines, isoquinolines and pyridines by N-(acyloxy)phthalimide esters (NHPI) under blue LED (light emitting diode) light (456 nm) is described. Achieved under mild reaction conditions at room temperature, the metal-free synthetic protocol was shown to be applicable to primary, secondary and tertiary NHPIs to

  描述了一种在蓝色 LED（发光二极管）光（456 nm）下通过N- （酰氧基）邻苯二甲酰亚胺酯（NHPI）对喹啉、异喹啉和吡啶进行 Hantzsch 酯介导的 Minisci 型 C2 烷基化的合成方法。在室温下温和的反应条件下，无金属合成方案被证明适用于一级、二级和三级 NHPI，以得到烷基化N-杂环产物的产率为 21–99%。在引入手性磷酸后，还实现了反应的不对称形式，并提供了 53-99% 的产物对映体过量 (ee) 值。反应机制被描述为涉及电子供体受体 (EDA) 复合物的激发，该复合物由 Hantzsch 酯和 NHPI 之间的弱静电相互作用形成，其产生氧化还原活性酯的假定自由基物质，该自由基物质经历加成到N-杂环.
• Acylase I catalysed hydrolysis of para-substituted(S)-phenylalanine derivatives from mixtures of the racemic ortho- and para-substituted isomers
  作者：Christopher J. Easton、Jason B. Harper

  DOI：10.1016/s0040-4039(98)00997-6

  日期：1998.7

  para-Substituted(S)-phenylalanines may be obtained by treatment of the corresponding mixtures of ortho- and para-substitutedN-acetyl-(RS)-phenylalanines with Acylase I from porcine kidney. The selectivity of the enzyme may be attributed to its evolution to digest peptide derivatives of (S)-phenylalanine and (S)-tyrosine.

  对位取代的（S）-苯丙氨酸可以通过用猪肾脏中的酰基转移酶I处理邻位和对位取代的N-乙酰基-（RS）-苯丙氨酸的相应混合物来获得。该酶的选择性可归因于其消化（S）-苯丙氨酸和（S）-酪氨酸的肽衍生物的进化。
• [EN] INHIBITORS OF PROTEIN TYROSINE PHOSPHATASES<br/>[FR] INHIBITEURS DE PROTÉINES TYROSINE PHOSPHATASES
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2014055768A1

  公开（公告）日：2014-04-10

  Novel protein tyrosine phosphatase (PTP) inhibitor compounds synthesized from phosphonodifluoromethyl phenylalanine (F2Pmp) are provided. Use of these compounds for inhibiting a PTP enzyme (such as PTP-MEG2), as well as treating a disease, disorder, or condition associated with inappropriate activity of a PTP (such as type 2 diabetes), is also provided.

  提供了从磷酸二氟甲基苯丙氨酸（F2Pmp）合成的新型蛋白酪氨酸磷酸酶（PTP）抑制剂化合物。还提供了使用这些化合物来抑制PTP酶（如PTP-MEG2），以及治疗与PTP不当活性相关的疾病、紊乱或病况（如2型糖尿病）的方法。
• [EN] pH-SENSITIVE PEPTIDES<br/>[FR] PEPTIDES SENSIBLES AU PH
  申请人：RHODE ISLAND COUNCIL ON POSTSECONDARY EDUCATION

  公开号：WO2017165452A1

  公开（公告）日：2017-09-28

  The present subject matter provides pH triggered peptides, as well as compositions methods, devices, and systems comprising the same. The pH triggered peptides include cyclic and short linear peptides, and may have higher affinity to a membrane lipid bilayer at low pH than at neutral or high pH.

  本主题提供了pH触发的肽以及包含它们的组合物、方法、装置和系统。pH触发的肽包括环状和短线性肽，可能在低pH下与膜脂双层具有比中性或高pH下更高的亲和力。