3-苄氧基-5-氟苯硼酸 | 850589-56-9

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯硼酸系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-苄氧基-5-氟苯硼酸
• 中文别名: 3-苄氧基-5-氟苯基硼酸
• 英文名称: (3-(benzyloxy)-5-fluorophenyl)boronic acid
• 英文别名: 3-Benzyloxy-5-fluorophenylboronic acid；(3-fluoro-5-phenylmethoxyphenyl)boronic acid
• CAS: 850589-56-9
• 化学式: C₁₃H₁₂BFO₃
• 分子量: 246.046
• InChiKey: QQOFKMPPQQMUDH-UHFFFAOYSA-N

物化性质

• 熔点：
  156-162
• 沸点：
  418.1±55.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.08
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT, IRRITANT-HARMFUL, KEEP COLD
• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
3-Benzyloxy-5-fluorophenylboronic acid
Product Name:
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

---

Section 3. Composition/information on ingredients.
3-Benzyloxy-5-fluorophenylboronic acid
Ingredient name:
CAS number: 850589-56-9

---

Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

---

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.

---

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.

---

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.
Storage: Store in closed vessels.

---

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.

---

Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C13H12BFO3
Molecular weight: 246.0

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-苄氧基-5-氟苯硼酸 在 1,1'-双(二苯基膦)二茂铁 、 potassium phosphate 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 3-(1-(4-amino-3-(3-(benzyloxy)-5-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-4-(3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl)-1H-isochromen-1-one
  参考文献：
  名称：

  ISOCHROMENE DERIVATIVES AS PHOSHOINOSITIDE 3-KINASES INHIBITORS

  摘要：

  根据此处描述的公式(I)的化合物对于抑制磷脂酰肌醇3-激酶（PI3K）以及治疗与PI3K酶相关联的疾病是有用的。

  公开号：

  US20150166549A1

文献信息

• [EN] ISOCHROMENE DERIVATIVES AS PHOSPHOINOSITIDE 3-KINASES INHIBITORS<br/>[FR] DÉRIVÉS D'ISOCHROMÈNE UTILES EN TANT QU'INHIBITEURS DES PHOSPHOINOSITIDE 3-KINASES
  申请人：CHIESI FARMA SPA

  公开号：WO2015091685A1

  公开（公告）日：2015-06-25

  The invention relates to compounds inhibiting phosphoinositide 3-kinases (PI3K), to pharmaceutical compositions comprising them and therapeutic use thereofin the treatment of disorders associated with PI3K enzymes.

  本发明涉及抑制磷脂酰肌醇3-激酶（PI3K）的化合物，包括含有它们的药物组合物以及它们在治疗与PI3K酶相关疾病的用途。
• Kinase antagonists
  申请人：Knight A. Zachary

  公开号：US20070293516A1

  公开（公告）日：2007-12-20

  The present invention provides novel compounds that are antagonists of PI3 kinase, PI3 kinase and tryosine kinase, PI3Kinase and mTOR, or PI3Kinase, mTOR and tryosine kinase.

  本发明提供了一种新型化合物，它们是 PI3 激酶、PI3 激酶和酪氨酸激酶、PI3 激酶和 mTOR，或者 PI3 激酶、mTOR 和酪氨酸激酶的拮抗剂。
• KINASE ANTAGONISTS
  申请人：KNIGHT ZACHARY A.

  公开号：US20100009963A1

  公开（公告）日：2010-01-14

  The present invention provides novel compounds that are antagonists of PI3 kinase, PI3 kinase and tyrosine kinase, PI3 kinase and mTOR, or PI33 kinase, mTOR and tyrosine kinase.

  本发明提供了一些新型化合物，它们是PI3激酶、PI3激酶和酪氨酸激酶、PI3激酶和mTOR、或PI3激酶、mTOR和酪氨酸激酶的拮抗剂。
• Kinase Antagonists
  申请人：Knight Zachary A.

  公开号：US20110301144A1

  公开（公告）日：2011-12-08

  The present invention provides novel compounds that are antagonists of PI3 kinase, PI3 kinase and tyrosine kinase, PI3 kinase and mTOR, or PI33 kinase, mTOR and tyrosine kinase.

  本发明提供了一种新型化合物，它们是PI3激酶、PI3激酶和酪氨酸激酶、PI3激酶和mTOR或PI33激酶、mTOR和酪氨酸激酶的拮抗剂。
• Substituted pyrazolo[3,4-D]pyrimidines as kinase antagonists
  申请人：The Regents of the University of California

  公开号：US07585868B2

  公开（公告）日：2009-09-08

  The present invention provides novel compounds that can be used as antagonists of a lipid kinase such as a PI3 kinase, protein tyrosine kinase, and/or protein serine-threonine kinases such as mTOR. The present invention also provides methods of using the compounds for treating various disease conditions. The compounds include those having the formula: wherein the R1, R2 and R36 are as defined herein.

  本发明提供了一种新颖的化合物，可用作脂质激酶（如PI3激酶，蛋白酪氨酸激酶和/或蛋白丝氨酸/苏氨酸激酶，如mTOR）的拮抗剂。本发明还提供了使用这些化合物治疗各种疾病的方法。这些化合物包括具有以下式的化合物：其中R1，R2和R36如本文所定义。