[2-(叔丁氧羰基氨基)嘧啶-5-基]硼酸 | 883231-25-2

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: [2-(叔丁氧羰基氨基)嘧啶-5-基]硼酸
• 中文别名: [2-[(叔丁氧基羰基)氨基]嘧啶-5-基]硼酸；2-Boc-氨基嘧啶-5-硼酸
• 英文名称: (2-((tert-butoxycarbonyl)amino)pyrimidin-5-yl)boronic acid
• 英文别名: [2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]boronic acid
• CAS: 883231-25-2
• 化学式: C₉H₁₄BN₃O₄
• 分子量: 239.039
• InChiKey: IOLSSXXMDVLBHF-UHFFFAOYSA-N

物化性质

• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  105
• 氢给体数：
  3
• 氢受体数：
  6

安全信息

• 海关编码：
  2933599090
• 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

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Section 1. Identification of the substance
Product Name: 2-(BOC-Amino)pyrimidine-5-boronic acid
Synonyms: [2-[(tert-Butoxycarbonyl)amino]pyrimidin-5-yl]boronic acid

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

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Section 3. Composition/information on ingredients.
Ingredient name: 2-(BOC-Amino)pyrimidine-5-boronic acid
CAS number: 883231-25-2

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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, refrigerated.
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.

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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: C9H14BN3O4
Molecular weight: 239.0

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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：

  [2-(叔丁氧羰基氨基)嘧啶-5-基]硼酸 在 盐酸 作用下， 以 水 为溶剂， 以90%的产率得到2-氨基嘧啶-5-硼酸
  参考文献：
  名称：

  PROCESS FOR MAKING THIENOPYRIMIDINE COMPOUNDS

  摘要：

  制备双重mTOR/PI3K抑制剂GDC-0980的工艺方法，化学名称为(S)-1-(4-((2-(2-氨基嘧啶-5-基)-7-甲基-4-吗啉基噻吩[3,2-d]嘧啶-6-基)甲基)哌嗪-1-基)-2-羟基丙酮-1-酮，具有以下结构和立体异构体、几何异构体、互变异构体和其药用可接受盐。

  公开号：

  US20140100366A1
• 作为产物：
  描述：

  正丁基锂 、 硼酸三异丙酯 、 tert-butyl(5-bromopyrimidin-2-yl)carbamate 以 四氢呋喃 、 水 为溶剂， 以50%的产率得到[2-(叔丁氧羰基氨基)嘧啶-5-基]硼酸
  参考文献：
  名称：

  PROCESS FOR MAKING THIENOPYRIMIDINE COMPOUNDS

  摘要：

  制备双重mTOR/PI3K抑制剂GDC-0980的工艺方法，化学名称为(S)-1-(4-((2-(2-氨基嘧啶-5-基)-7-甲基-4-吗啉基噻吩[3,2-d]嘧啶-6-基)甲基)哌嗪-1-基)-2-羟基丙酮-1-酮，具有以下结构和立体异构体、几何异构体、互变异构体和其药用可接受盐。

  公开号：

  US20140100366A1

文献信息

• Substituted Amino-Pyrimidine Derivatives
  申请人：Endo Pharmaceuticals Inc.

  公开号：US20140038952A1

  公开（公告）日：2014-02-06

  The present application provides novel substituted quinazoline and pyrido-pyrimidine compounds and pharmaceutically acceptable salts, prodrugs, and solvates thereof. Also provided are methods for preparing these compounds. These compounds are useful in co-regulating PI3K and/or mTOR activity by administering a therapeutically effective amount of one or more of the compounds to a patient. By doing so, these compounds are effective in treating conditions associated with the dysregulation of the PI3K/AKT/mTOR pathway. Advantageously, these compounds perform as dual PI3K/mTOR inhibitors. A variety of conditions can be treated using these compounds and include diseases which are characterized by inflammation or abnormal cellular proliferation. In one embodiment, the disease is cancer.

  本申请提供了新型的取代喹唑啉和吡啶并嘧啶化合物及其药用可接受的盐、前药和溶剂化合物。还提供了制备这些化合物的方法。通过向患者投予一种或多种化合物的治疗有效量，这些化合物在共同调节PI3K和/或mTOR活性方面是有用的。通过这样做，这些化合物在治疗与PI3K/AKT/mTOR途径失调相关的疾病方面是有效的。有利的是，这些化合物作为双重PI3K/mTOR抑制剂发挥作用。可以使用这些化合物治疗各种疾病，包括以炎症或异常细胞增殖为特征的疾病。在一个实施例中，该疾病是癌症。
• Process for making thienopyrimidine compounds
  申请人：Genentech, Inc.

  公开号：US08895729B2

  公开（公告）日：2014-11-25

  Process methods for making the dual mTOR/PI3K inhibitor GDC-0980, named as (S)-1-(4-((2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperazin-1-yl)-2-hydroxypropan-1-one, having the structure: and stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof.

  制备双重mTOR/PI3K抑制剂GDC-0980的流程方法，命名为(S)-1-(4-((2-(2-氨基嘧啶-5-基)-7-甲基-4-吗啡基噻吩[3,2-d]嘧啶-6-基)甲基)哌嗪-1-基)-2-羟基丙酮，其结构如下图所示，并包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐。
• Substituted amino-pyrimidine derivatives
  申请人：Asana Biosciences, LLC

  公开号：US09145411B2

  公开（公告）日：2015-09-29

  The present application provides novel substituted quinazoline and pyrido-pyrimidine compounds and pharmaceutically acceptable salts, prodrugs, and solvates thereof. Also provided are methods for preparing these compounds. These compounds are useful in co-regulating PI3K and/or mTOR activity by administering a therapeutically effective amount of one or more of the compounds to a patient. By doing so, these compounds are effective in treating conditions associated with the dysregulation of the PI3K/AKT/mTOR pathway. Advantageously, these compounds perform as dual PI3K/mTOR inhibitors. A variety of conditions can be treated using these compounds and include diseases which are characterized by inflammation or abnormal cellular proliferation. In one embodiment, the disease is cancer.

  本申请提供了新颖的取代喹唑啉和吡啶并嘧啶化合物及其药学上可接受的盐、前药和溶剂。还提供了制备这些化合物的方法。通过向患者投予一种或多种化合物的治疗有效量，这些化合物有助于共同调节PI3K和/或mTOR活性。通过这样做，这些化合物对治疗与PI3K/AKT/mTOR通路失调相关的疾病非常有效。有利的是，这些化合物表现为双重PI3K/mTOR抑制剂。这些化合物可以治疗各种疾病，包括以炎症或异常细胞增殖为特征的疾病。在一种实施方式中，该疾病是癌症。
• SUBSTITUTED AMINO-PYRIMIDINE DERIVATIVES
  申请人：Asana Biosciences, LLC

  公开号：US20160016952A1

  公开（公告）日：2016-01-21

  The present application provides novel substituted quinazoline and pyrido-pyrimidine compounds and pharmaceutically acceptable salts, prodrugs, and solvates thereof. Also provided are methods for preparing these compounds. These compounds are useful in co-regulating PI3K and/or mTOR activity by administering a therapeutically effective amount of one or more of the compounds to a patient. By doing so, these compounds are effective in treating conditions associated with the dysregulation of the PI3K/AKT/mTOR pathway. Advantageously, these compounds perform as dual PI3K/mTOR inhibitors. A variety of conditions can be treated using these compounds and include diseases which are characterized by inflammation or abnormal cellular proliferation. In one embodiment, the disease is cancer.

  本申请提供了新型取代喹唑啉和吡啶并嘧啶化合物及其药学上可接受的盐，前药和溶剂。同时还提供了制备这些化合物的方法。这些化合物通过向患者投予一种或多种化合物的治疗有效量来共同调节PI3K和/或mTOR活性。通过这样做，这些化合物在治疗与PI3K/AKT/mTOR途径失调相关的疾病方面具有有效性。有利的是，这些化合物作为双重PI3K/mTOR抑制剂发挥作用。这些化合物可用于治疗多种疾病，包括以炎症或异常细胞增殖为特征的疾病。在一种实施例中，该疾病是癌症。
• [EN] NUCLEAR TRANSPORT REGULATOR AND USE THEREOF<br/>[FR] RÉGULATEUR DE TRANSPORT NUCLÉAIRE ET SON UTILISATION<br/>[ZH] 核转运调节剂及其用途
  申请人：[en]SHANGHAI HAIYAN PHARMACEUTICAL TECHNOLOGY CO., LTD.;[zh]上海海雁医药科技有限公司

  公开号：WO2023134629A1

  公开（公告）日：2023-07-20

  本公开涉及药物领域，具体地，本公开涉及一种如式(I)所示的化合物或式(I)所示化合物的立体异构体、互变异构体、代谢产物、药学上可接受的盐或它的前药，