7-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)-2H-苯并[b][1,4]噁嗪-3(4h)-酮 | 1219130-57-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 7-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)-2H-苯并[b][1,4]噁嗪-3(4h)-酮
• 中文别名: 3(4H)-氧代-2H-苯并[B][1,4]恶嗪-7-硼酸那醇酯
• 英文名称: 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
• 英文别名: 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,4-benzoxazin-3(4H)-one；7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one
• CAS: 1219130-57-0
• 化学式: C₁₄H₁₈BNO₄
• 分子量: 275.112
• InChiKey: SUGHRPQPOYIUBL-UHFFFAOYSA-N

物化性质

• 沸点：
  444.1±45.0 °C(Predicted)
• 密度：
  1.20

计算性质

• 辛醇/水分配系数(LogP)：
  1.32
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  56.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-boronic acid pinacol ester
Synonyms: 7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-boronic acid pinacol ester
CAS number: 1219130-57-0

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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.

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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.

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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.

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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, under −20◦C.
Storage:

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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: C14H18BNO4
Molecular weight: 275.1

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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.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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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.

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

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  7-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)-2H-苯并[b][1,4]噁嗪-3(4h)-酮 在 水 、 双氧水 、 溶剂黄146 作用下， 反应 5.0h， 以89%的产率得到7-羟基-2H-苯并[b][1,4]噁嗪-3(4H)-酮
  参考文献：
  名称：

  Discovery of anilinopyrimidine-based naphthamide derivatives as potent VEGFR-2 inhibitors

  摘要：

  血管内皮生长因子受体-2（VEGFR-2）在肿瘤血管生成中发挥重要作用，抑制VEGFR-2信号通路已成为治疗癌症的一种吸引人的策略。

  DOI：

  10.1039/c5md00191a
• 作为产物：
  描述：

  2-硝基-5-溴苯酚 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 水 、 potassium acetate 、 氯化铵 、 caesium carbonate 作用下， 以 1,4-二氧六环 、 乙醇 、 乙腈 为溶剂， 反应 1.5h， 生成 7-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)-2H-苯并[b][1,4]噁嗪-3(4h)-酮
  参考文献：
  名称：

  Discovery of anilinopyrimidine-based naphthamide derivatives as potent VEGFR-2 inhibitors

  摘要：

  血管内皮生长因子受体-2（VEGFR-2）在肿瘤血管生成中发挥重要作用，抑制VEGFR-2信号通路已成为治疗癌症的一种吸引人的策略。

  DOI：

  10.1039/c5md00191a

文献信息

• IMIDAZOPYRAZINES AS LSD1 INHIBITORS
  申请人：Incyte Corporation

  公开号：US20160009720A1

  公开（公告）日：2016-01-14

  The present invention is directed to imidazo[1,2-a]pyrazine derivatives which are LSD1 inhibitors useful in the treatment of diseases such as cancer.

  本发明涉及咪唑并[1,2-a]吡嗪衍生物，这些衍生物是LSD1抑制剂，可用于治疗癌症等疾病。
• IMIDAZOPYRIDINES AND IMIDAZOPYRAZINES AS LSD1 INHIBITORS
  申请人：Incyte Corporation

  公开号：US20160009712A1

  公开（公告）日：2016-01-14

  The present invention is directed to imidazo[1,5-a]pyridine and imidazo[1,5-a]pyrazine derivatives which are LSD1 inhibitors useful in the treatment of diseases such as cancer.

  本发明涉及咪唑并[1,5-a]吡啶和咪唑并[1,5-a]吡嗪衍生物，这些衍生物是LSD1抑制剂，在治疗癌症等疾病中有用。
• HETEROCYCLIC COMPOUNDS AS LSD1 INHIBITORS
  申请人：Incyte Corporation

  公开号：US20160289238A1

  公开（公告）日：2016-10-06

  The present invention is directed to compounds of Formula I which are LSD1 inhibitors useful in the treatment of diseases such as cancer.

  本发明涉及一种具有化学式I的化合物，这些化合物是LSD1抑制剂，可用于治疗癌症等疾病。
• Discovery of GS-9973, a Selective and Orally Efficacious Inhibitor of Spleen Tyrosine Kinase
  作者：Kevin S. Currie、Jeffrey E. Kropf、Tony Lee、Peter Blomgren、Jianjun Xu、Zhongdong Zhao、Steve Gallion、J. Andrew Whitney、Deborah Maclin、Eric B. Lansdon、Patricia Maciejewski、Ann Marie Rossi、Hong Rong、Jennifer Macaluso、James Barbosa、Julie A. Di Paolo、Scott A. Mitchell

  DOI：10.1021/jm500228a

  日期：2014.5.8

  expected that a more selective Syk inhibitor would provide a greater therapeutic window. Herein we report the discovery and optimization of a novel series of imidazo[1,2-a]pyrazine Syk inhibitors. This work culminated in the identification of GS-9973, 68, a highly selective and orally efficacious Syk inhibitor which is currently undergoing clinical evaluation for autoimmune and oncology indications.

  脾酪氨酸激酶（Syk）在自身免疫，炎症和肿瘤疾病适应症中是有吸引力的药物靶标。最先进的Syk抑制剂，R406，1（或它的前药形式fostamatinib，2），已在多个治疗适应症中显示出功效，但其临床进展已经由已被归因，至少部分剂量限制性不利影响的阻碍，到的脱靶活性1。预期选择性更高的Syk抑制剂将提供更大的治疗窗口。在本文中，我们报告了一系列新型咪唑并[1,2- a ]吡嗪Syk抑制剂的发现和优化。这项工作在GS-9973，鉴定高潮68是一种高度选择性和口服有效的Syk抑制剂，目前正在针对自身免疫和肿瘤学适应症进行临床评估。
• 4,5-DIHYDRO-1H-PYRAZOLE COMPOUNDS AND THEIR PHARMACEUTICAL USES
  申请人：Arhancet Graciela Barbieri

  公开号：US20120022058A1

  公开（公告）日：2012-01-26

  Mineralocorticoid receptor antagonists (MRa), pharmaceutical compositions containing such inhibitors and the use of such inhibitors to treat, for example, diabetic nephropathy and hypertension in mammals, including humans.

  矿物质皮质激素受体拮抗剂（MRa），含有这种抑制剂的制药组合物以及使用这种抑制剂治疗哺乳动物（包括人类）中的糖尿病肾病和高血压。