4-(2-氯-4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)苯基)吗啉 | 1361110-63-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 中文名称: 4-(2-氯-4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)苯基)吗啉
• 中文别名: 3-氯-4-(4-吗啉基)苯硼酸频哪醇酯
• 英文名称: 4-(2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine
• 英文别名: 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• CAS: 1361110-63-5
• 化学式: C₁₆H₂₃BClNO₃
• 分子量: 323.628
• InChiKey: SKJAWVMUHVUHMM-UHFFFAOYSA-N

物化性质

• 沸点：
  449.3±45.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.48
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  30.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 3-Chloro-4-morpholinophenylboronic acid pinacol ester
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Chloro-4-morpholinophenylboronic acid pinacol ester
CAS number: 1361110-63-5

---

Section 4. 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.

---

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.
Store in closed vessels, refrigerated.
Storage:

---

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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C16H23BClNO3
Molecular weight: 323.6

---

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

  4-(2-氯-4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)苯基)吗啉 在 bis-triphenylphosphine-palladium(II) chloride 、 叠氮磷酸二苯酯 、 potassium carbonate 、 三乙胺 作用下， 以 1,4-二氧六环 、 水 、 甲苯 为溶剂， 反应 33.0h， 生成 6-(3-chloro-4-morpholinophenyl)pyrazine-2-carbonyl azide
  参考文献：
  名称：

  [EN] HETEROCYCLIC SUBSTITUTED UREAS, FOR USE AGAINST CANCER
  [FR] URÉES SUBSTITUÉES HÉTÉROCYCLIQUES, DESTINÉES À ÊTRE UTILISÉES CONTRE LE CANCER

  摘要：

  该应用涉及杂环脲衍生物及其在癌症治疗和预防中的应用，以及含有这些衍生物的组合物和它们的制备方法。

  公开号：

  WO2020030925A1
• 作为产物：
  描述：

  4-(2-氯-4-溴苯基)吗啉 、 联硼酸频那醇酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 以58%的产率得到4-(2-氯-4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)苯基)吗啉
  参考文献：
  名称：

  Imidazo[1,2-a]pyridines: Orally Active Positive Allosteric Modulators of the Metabotropic Glutamate 2 Receptor

  摘要：

  Advanced leads of an imidazopyridine series of positive allosteric modulators of the metabotropic glutamate 2 (mGlu2) receptor are reported. The optimization of in vitro ADMET and in vivo pharmacokinetic properties led to the identification of 27o. With good potency and selectivity for the mGlu2 receptor, 270 affected sleep-wake architecture in rats after oral treatment, which we have previously shown to be indicative of mGlu2 receptor-mediated central activity.

  DOI：

  10.1021/jm201561r

文献信息

• [EN] HETEROCYCLIC SUBSTITUTED UREAS, FOR USE AGAINST CANCER<br/>[FR] URÉES SUBSTITUÉES HÉTÉROCYCLIQUES, DESTINÉES À ÊTRE UTILISÉES CONTRE LE CANCER
  申请人：ARTIOS PHARMA LTD

  公开号：WO2020030925A1

  公开（公告）日：2020-02-13

  The application relates to heterocyclic urea derivatives and their use in the treatment and prophylaxis of cancer, and to compositions containing said derivatives and processes for their preparation.

  该应用涉及杂环脲衍生物及其在癌症治疗和预防中的应用，以及含有这些衍生物的组合物和它们的制备方法。
• Imidazo[1,2-<i>a</i>]pyridines: Orally Active Positive Allosteric Modulators of the Metabotropic Glutamate 2 Receptor
  作者：Andrés A. Trabanco、Gary Tresadern、Gregor J. Macdonald、Juan Antonio Vega、Ana Isabel de Lucas、Encarnación Matesanz、Aránzazu García、María Lourdes Linares、Sergio A. Alonso de Diego、José Manuel Alonso、Daniel Oehlrich、Abdelah Ahnaou、Wilhelmus Drinkenburg、Claire Mackie、José Ignacio Andrés、Hilde Lavreysen、José María Cid

  DOI：10.1021/jm201561r

  日期：2012.3.22

  Advanced leads of an imidazopyridine series of positive allosteric modulators of the metabotropic glutamate 2 (mGlu2) receptor are reported. The optimization of in vitro ADMET and in vivo pharmacokinetic properties led to the identification of 27o. With good potency and selectivity for the mGlu2 receptor, 270 affected sleep-wake architecture in rats after oral treatment, which we have previously shown to be indicative of mGlu2 receptor-mediated central activity.