2-(环丙基甲氧基)苯硼酸 | 1050510-36-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-(环丙基甲氧基)苯硼酸
• 中文别名: 2-(环丙基甲氧基)苯基硼酸
• 英文名称: [2-(cyclopropylmethoxy)phenyl]boronic acid
• 英文别名: 2-(Cyclopropylmethoxy)phenylboronic acid
• CAS: 1050510-36-5
• 化学式: C₁₀H₁₃BO₃
• mdl: MFCD04039015
• 分子量: 192.022
• InChiKey: FWFQJSWJLZPMAL-UHFFFAOYSA-N

物化性质

• 沸点：
  374.0±44.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Cyclopropylmethoxy)phenylboronic acid
Synonyms:

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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-(Cyclopropylmethoxy)phenylboronic acid
CAS number: 1050510-36-5

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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.
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: C10H13BO3
Molecular weight: 192.0

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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.

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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-(环丙基甲氧基)苯硼酸 在 二氯双[二叔丁基-(4-二甲基氨基苯基)膦]钯(II) 、 potassium tert-butylate 、 氧气 、 sodium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 水 、 二甲基亚砜 为溶剂， 反应 2.75h， 生成 7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2H-pyrazolo[4,3-c]pyridine-4-one
  参考文献：
  名称：

  发现一种有效的口服吡唑并吡啶酮衍生物作为新型选择性溴结构域和末端外结构域 (BET) 第一溴结构域 (BD1) 抑制剂

  摘要：

  临床研究表明，溴结构域和末端外结构域 (BET) 蛋白的抑制剂，特别是 BRD4，具有抗肿瘤活性和功效。 BET 蛋白有两个结构域，BD1 和 BD2，我们之前专注于 BD1 并报道了口服生物可利用的 BD1 选择性抑制剂。在本研究中，我们获得了BD1抑制剂，一种更有效和高选择性的吡唑并吡啶酮衍生物，并证实了其体内功效。

  DOI：

  10.1016/j.bmcl.2024.129849

文献信息

• [EN] INHIBITORS OF PROTEIN KINASES<br/>[FR] INHIBITEURS DE PROTÉINE KINASES
  申请人：INGENIUM PHARMACEUTICALS GMBH

  公开号：WO2009047359A1

  公开（公告）日：2009-04-16

  Compounds of general Formula I, wherein R1, R2, R3, x, A and Ra are as defined herein are inhibitors of cyclin-dependent kinases and are useful for preventing and/or treating any type of pain, inflammatory disorders, immunological diseases, proliferative diseases, infectious diseases, cardiovascular diseases and neurodegenerative diseases.

  通式I的化合物，其中R1、R2、R3、x、A和Ra的定义如本文所述，是细胞周期依赖性激酶的抑制剂，可用于预防和/或治疗任何类型的疼痛、炎症性疾病、免疫性疾病、增殖性疾病、传染性疾病、心血管疾病和神经退行性疾病。
• [EN] COMPOUNDS AND COMPOSITIONS FOR THE TREATMENT OF PAIN<br/>[FR] COMPOSÉS ET COMPOSITIONS POUR LE TRAITEMENT DE LA DOULEUR
  申请人：UNIV STRASBOURG

  公开号：WO2019149965A1

  公开（公告）日：2019-08-08

  The invention relates to compounds, pyridine derivatives, and pharmaceutical 10 compositions containing same for use in the treatment of pain. It also relates to specific compounds, compositions comprising the same and uses thereof, in particular in the treatment of pain.

  这项发明涉及化合物、吡啶衍生物和含有这些化合物的药物组合物，用于治疗疼痛。它还涉及特定化合物、包含这些化合物的组合物及其用途，特别是在疼痛治疗中的应用。
• An efficient and green La(OTf)3 catalyzed Petasis borono–Mannich reaction for the synthesis of tertiary amines
  作者：Bijivemula N. Reddy、Chinthaparthi Radha Rani、S. M. Reddy、Madhvesh Pathak

  DOI：10.1007/s11164-016-2551-6

  日期：2016.10

  tertiary amine derivatives have been prepared by a one-pot three-component Petasis borono–Mannich reaction of two different salicylaldehydes and 2-formylpyridine, substituted morpholine/piperidines and aryl boronic acids. These reactions were carried out under microwave irradiation using a catalytic amount of La(OTf)3 in a short reaction time. This procedure has the advantages of high conversions with excellent

  摘要 通过两个不同的水杨醛和2-甲酰基吡啶，取代的吗啉/哌啶和芳基硼酸的一锅三组分Petasis borono-Mannich反应，制备了各种叔胺衍生物。这些反应在微波辐射下在短时间内使用催化量的La（OTf）3进行。该方法具有高转化率和优异的化学选择性的优点。 图形摘要 该方法的吸引人的特点是操作简单，绿色反应，可重用性以及催化剂的高效率和易加工性。
• Chitosan: highly efficient, green, and reusable biopolymer catalyst for the synthesis of alkylaminophenols via Petasis borono–Mannich reaction
  作者：Sirigi Reddy Sudharsan Reddy、Bhoomireddy Rajendra Prasad Reddy、Peddiahgari Vasu Govardhana Reddy

  DOI：10.1016/j.tetlet.2015.07.004

  日期：2015.8

  nafion® 117, PEG-OSO3H, tween® 80, poly styrene –SO3H and chitosan for the preparation of alkylaminophenols through Petasis borono–Mannich reaction by one-pot three component condensation of o-hydroxy aldehydes, secondary amines, and various boronic acids. It was observed that the reaction was completed in a short period of time and the yield was optimum by virtue of chitosan heterogeneous catalyst. Furthermore

  我们筛选了不同的功能化聚合催化剂，如nafion®117，PEG-OSO 3 H，tween®80，聚苯乙烯–SO 3 H和壳聚糖，通过一锅三锅法通过波塔西斯·波罗诺–曼尼希反应制备烷基氨基酚的催化功效。邻羟基醛，仲胺和各种硼酸的组分缩合。观察到反应在短时间内完成，并且由于壳聚糖非均相催化剂的产率是最佳的。此外，可以通过简单的过滤来回收催化剂，并且可以重复使用多达十个循环。从重复使用的第六个周期开始观察到催化活性的平稳损失。
• Inhibitors of Protein Kinases
  申请人：Allgeier Hans

  公开号：US20100249149A1

  公开（公告）日：2010-09-30

  are useful as inhibitors of cyclin dependent kinases such as CDK9.

  “are useful as inhibitors of cyclin dependent kinases such as CDK9” 翻译成中文为：“对于细胞周期蛋白依赖性激酶如CDK9的抑制剂是有用的。”