(S)-叔丁氧羰基-4-氟-β-苯丙氨酸 | 479064-88-5

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - BOC-氨基酸
• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 中文名称: (S)-叔丁氧羰基-4-氟-β-苯丙氨酸
• 中文别名: BOC-(S)-3-氨基-3-(4-氟苯基)-丙酸；Boc-beta-(s)-4-氟苯丙氨酸；BOC-(S)-3-氨基-3-(4-氟-苯基)-丙酸；Boc-(S)-3-氨基-3-(4-氟苯基)-丙酸；(S)-叔丁氧羰基-4-氟-Beta-苯丙氨酸
• 英文名称: (3S)-3-(4-fluorophenyl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• 英文别名: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid；(3S)-3-[(tertbutoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid；(S)-3-((tert-Butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoic acid；(3S)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• CAS: 479064-88-5
• 化学式: C₁₄H₁₈FNO₄
• 分子量: 283.3
• InChiKey: WRVBNEFIXONNFA-NSHDSACASA-N

物化性质

• 熔点：
  110-116 °C
• 沸点：
  424.5±40.0 °C(Predicted)
• 密度：
  1.214±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• WGK Germany：
  3
• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
: (S)-Boc-4-fluoro-β-Phe-OH
Product name
CAS-No. : 479064-88-5
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
Caution - substance not yet tested completely.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : (S)-3-(Boc-amino)-3-(4-fluorophenyl)propionic acid
Boc-4-fluoro-D-β-phenylalanine
Formula : C14H18FNO4
Molecular Weight : 283,3 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Hydrogen fluoride
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: powder
Colour: white
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing 110 - 116 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (S)-叔丁氧羰基-4-氟-β-苯丙氨酸 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (2S,4R)-N-((S)-1-(4-fluorophenyl)-3-(methylamino)-3-oxopropyl)-4-hydroxy-1-((R)-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl)pyrrolidine-2-carboxamide
  参考文献：
  名称：

  通过使用弱结合亲和力VHL E3连接酶配体发现雄激素受体（AR）的高效强PROTAC降解剂。

  摘要：

  雄激素受体（AR）是用于治疗转移性去势抵抗性前列腺癌（mCRPC）的有效治疗靶标。我们在这里报告我们的设计，合成和针对高效的小分子蛋白水解嵌合体（PROTAC）AR降解体的设计，合成和生物学表征，使用一种有效的AR拮抗剂和对VHL蛋白具有弱结合亲和力的E3连接酶配体。我们的研究导致发现11（ARD-266），它可以有效诱导AR阳性（AR +）LNCaP，VCaP和22Rv1前列腺癌细胞系中DC蛋白值为0.2-1 nM的AR蛋白降解。ARD-266能够在这些AR +前列腺癌细胞系中将AR蛋白水平降低> 95％，并有效降低AR调控的基因表达抑制。首次，

  DOI：

  10.1021/acs.jmedchem.9b01393

文献信息

• [EN] PYRAZOLE DERIVATIVES AS INHIBITORS OF RECEPTOR TYROSYNE KINASES<br/>[FR] DERIVES DE PYRAZOLE EN TANT QU'INHIBITEURS DE RECEPTEUR TYROSINE KINASES
  申请人：ASTRAZENECA AB

  公开号：WO2005049033A1

  公开（公告）日：2005-06-02

  Compounds of formula (I): and their use in the inhibition of Trk activity are described.

  化合物的化学式（I）及其在抑制Trk活性中的应用被描述。
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：TAKEDA PHARMACEUTICALS CO

  公开号：WO2017222083A1

  公开（公告）日：2017-12-28

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein n, X1, X2, R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12and R13 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了式（I）的化合物及其药用盐，其中n、X1、X2、R1、R2、R3、R4、R5、R6、R7、R8、R9、R10、R11、R12和R13如规范中定义的那样，其制备方法，含有它们的药物组合物以及它们在治疗中的应用。
• Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1
  作者：Richard Trilles、Dmitri Beglov、Qiujia Chen、Hongzhen He、Randall Wireman、April Reed、Spandan Chennamadhavuni、James S. Panek、Lauren E. Brown、Sandor Vajda、John A. Porco、Mark R. Kelley、Millie M. Georgiadis

  DOI：10.1021/acs.jmedchem.8b01529

  日期：2019.2.28

  for inhibition of APE1 endonuclease activity. In an iterative process, hot-spot-guided docking, characterization of inhibition of APE1 endonuclease, and cytotoxicity of cancer cells were used to design next generation macrocycles. To assess target selectivity in cells, selected macrocycles were analyzed for modulation of DNA damage. Taken together, our studies suggest that macrocycles represent a promising

  apurinic / apyrimidinic核酸内切酶1（APE1）是必不可少的碱基切除修复酶，在许多癌症中均被上调，有助于对用DNA烷化剂或氧化剂治疗的肿瘤产生抵抗力，并且最近被确定为重要的治疗靶点。在这项工作中，我们通过实验确定了APE1高分辨率晶体结构中小有机分子结合的热点，并通过使用FTMAP分析（http://ftMAP.bu.edu/）进行了计算。在这些热点的引导下，停靠了一个类似药物的大环化合物文库，然后筛选了对APE1核酸内切酶活性的抑制作用。在迭代过程中，热点引导对接，APE1核酸内切酶抑制作用的表征以及癌细胞的细胞毒性被用于设计下一代大环化合物。为了评估细胞中的靶标选择性，分析了选定的大环化合物对DNA损伤的调节作用。综上所述，我们的研究表明，大环化合物代表了一种有前途的抑制癌细胞中APE1的化合物。
• Pyrazole derivatives as inhibitors of receptor tyrosone kinases
  申请人：Block Howard Michael

  公开号：US20070142413A1

  公开（公告）日：2007-06-21

  Compounds of formula (I): and their use in the inhibition of Trk activity are described.

  描述了式(I)的化合物及其在抑制Trk活性方面的用途。
• PYRAZOLE DERIVATIVES AS INHIBITORS OF RECEPTOR TYROSINE KINASES
  申请人：Block Michael Howard

  公开号：US20100152219A1

  公开（公告）日：2010-06-17

  Compounds of formula (I): and their use in the inhibition of Trk activity are described.

  描述了式(I)的化合物及其在抑制Trk活性方面的应用。