31105-91-6

• 常用中文名：L-3,5-二氟苯丙氨酸
• 常用英文名：3,5-Difluorophenylalanine
• CAS号：31105-91-6
• 分子式：C₉H₉F₂NO₂
• 分子量：201.170
• 相关类别： 生物化工 氨基酸及其衍生物 苯丙氨酸类衍生物
• 发布时间：2018-08-22 23:02:15
• 更新时间：2024-01-10 20:13:15
• H-Phe(3,5-DiF)-OH是L-构型[L-(F2)Phe]中的二氟苯丙氨酸。H-Phe(3,5-DiF)-OH可并入凝血酶受体系留配体肽SFLLRNP中,以鉴定参与CH/π受体相互作用的Phe-2残基的苯基氢[1]。

名称

• 中文名: L-3,5-二氟苯丙氨酸
• 英文名: (2S)-2-amino-3-(3,5-difluorophenyl)propanoic acid
• 中文别名: 3,5-二氟-L-苯丙氨酸
• 英文别名: 2(S)-Amino-3-(3,5-difluorophenyl)-propionic acid; 1(S)-2-amino-3-(3,5-difluorophenyl)propanoic acid; (S)-3,5-difluoro-phenylalanine; (2S)-2-Amino-3-(3,5-difluorophenyl)propionic acid; Phenylalanine, 3,5-difluoro-; 3,5-Difluorophenylalanine; 3-(3,5-Difluorophenyl)-L-alanine; MFCD01631987; (S)-2-Amino-3-(3,5-difluoro-phenyl)-propionic acid; L-3,5-Difluorophenylalanine; 3,5-difluoro-l-phenylalanine; L-3,5-DIFLUOROPHE; 3',5'-Difluoro-L-phenylalanine; H-Phe(3,5-DiF)-OH; (S)-2-Amino-3-(3,5-difluorophenyl)propanoic acid; (2S)-2-amino-3-(3,5-difluorophenyl)propanoic acid; L-Phenylalanine, 3,5-difluoro-; DL-3,5-Difluoro-phe-OH; (S)-2-Amino-3-(3,5-difluorophenyl)propionic acid

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 295.1±40.0 °C at 760 mmHg
• 分子式: C₉H₉F₂NO₂
• 分子量: 201.170
• 闪点: 132.3±27.3 °C
• 精确质量: 201.060135
• PSA: 63.32000
• LogP: 1.25
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.536
• 储存条件:

  密封，在0-5ºC下保存

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应

• 计算化学:

  1.疏水参数计算参考值（XlogP）:-1.2

  2.氢键供体数量:2

  3.氢键受体数量:5

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积63.3

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:203

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：未确定

  2. 密度（g/mL,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC, KPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（Pa,20ºC）：未确定

  12. 饱和蒸气压（KPa,20ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

生物活性

• 描述: H-Phe(3,5-DiF)-OH是L-构型[L-(F2)Phe]中的二氟苯丙氨酸。H-Phe(3,5-DiF)-OH可并入凝血酶受体系留配体肽SFLLRNP中,以鉴定参与CH/π受体相互作用的Phe-2残基的苯基氢[1]。
• 相关类别:
  研究领域 >> 其他
  信号通路 >> 其他 >> 其他
• 参考文献:

  [1]. Fujita T, et al. Synthesis of a complete set of l-difluorophenylalanines, l-(F2)Phe, as molecular explorers for the CH/π interaction between peptide ligand and receptor. Tetrahedron Letters. 2000, 41(6):923-927.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: 3,5-Difluoro-L-phenylalanine Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:3,5-Difluoro-L-phenylalanine CAS number:31105-91-6 Section4. 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. Section5. 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. Section6. 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. Section7. 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: Section8. 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. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data No data Melting point: Flash point:No data Density:No data Molecular formula:C9H9F2NO2 Molecular weight:201.2 Section10. 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. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. 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. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. 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. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38:Irritating to eyes, respiratory system and skin .
• 安全声明 (欧洲): S37/39-S26
• RTECS号: UH0420000
• 海关编码: 2922499990

合成路线

84315-23-1 ~69% 31105-91-6

文献：Gloge, Andreas; Zon, Jerzy; Koevari, Agnes; Poppe, Laszlo; Retey, Janos Chemistry - A European Journal, 2000 , vol. 6, # 18 p. 3386 - 3390

266360-52-5 ~% 31105-91-6 266360-58-1

文献：Tetrahedron Letters, , vol. 41, # 6 p. 923 - 927

141776-91-2 ~% 31105-91-6

文献：Tetrahedron Letters, , vol. 41, # 6 p. 923 - 927

266360-46-7 ~% 31105-91-6

文献：Tetrahedron Letters, , vol. 41, # 6 p. 923 - 927

上下游产品

上游产品  4
84315-23-1 266360-52-5 141776-91-2 266360-46-7
下游产品  1
205445-52-9

海关

海关编码	2922499990
中文概述	2922499990 其他氨基酸及其酯及它们的盐（含有一种以上含氧基的除外）. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 最惠国关税:6.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件	A.入境货物通关单 B.出境货物通关单
检验检疫	P.进境动植物、动植物产品检疫 Q.出境动植物、动植物产品检疫 R.进口食品卫生监督检验 S.出口食品卫生监督检验 M.进口商品检验 N.出口商品检验
Summary	HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%