2-羧基-4-氯苯基硼酸 | 850568-07-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-羧基-4-氯苯基硼酸
• 中文别名: 2-羧基-4-氯苯硼酸
• 英文名称: 2-Borono-5-chlorobenzoic acid
• CAS: 850568-07-9
• 化学式: C₇H₆BClO₄
• mdl: MFCD06659869
• 分子量: 200.38
• InChiKey: RENDEFHQQIYNJL-UHFFFAOYSA-N

物化性质

• 熔点：
  300

计算性质

• 辛醇/水分配系数(LogP)：
  1.67
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
2-Carboxy-4-chlorophenylboronic acid
Product Name:
Synonyms: 2-Borono-5-chlorobenzoic acid

---

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.
2-Carboxy-4-chlorophenylboronic acid
Ingredient name:
CAS number: 850568-07-9

---

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: C7H6BClO4
Molecular weight: 200.4

---

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

---

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：

  2-羧基-4-氯苯基硼酸 、 在 copper (I) acetate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 5-chloro-2-[[(1R)-1-[3-cyano-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
  参考文献：
  名称：

  发现选择性抑制 H1047R PI3Kα 突变蛋白的吡啶并嘧啶酮

  摘要：

  PIK3CA的 H1047R 突变在乳腺癌和其他实体瘤中非常普遍。由于 PI3Kα WT在正常细胞过程（包括葡萄糖稳态）中发挥的作用，选择性靶向 PI3Kα H1047R而不是 PI3Kα WT至关重要。目前，只有一种PI3Kα H1047R选择性抑制剂进入临床试验，而三种泛突变体（H1047R、H1047L、H1047Y、E542K和E545K）选择性PI3Kα抑制剂也已进入临床阶段。在此，我们报告了一系列吡啶并嘧啶酮的设计和发现，这些吡啶并嘧啶酮能够比 PI3Kα WT具有更高的选择性抑制 PI3Kα H1047R ，从而发现了化合物17 。当在小鼠 HCC1954 肿瘤模型中给药时， 17提供了肿瘤消退和明确的药效学反应。获得了几种 PI3Kα 抑制剂的 X 射线共晶结构，揭示了 PI3Kα H1047R内的三种不同的结合模式，包括先前报道的激酶结构域 C 末端的隐秘口袋，其中我们观察到配体诱导的与

  DOI：

  10.1021/acs.jmedchem.4c00078