3-羟基-4-甲氧基羰基苯硼酸频那醇酯 | 1073371-99-9

• 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: 3-羟基-4-甲氧基羰基苯硼酸频那醇酯
• 中文别名: 3-羟基-4-甲氧羰基苯基硼酸频哪醇酯
• 英文名称: methyl 2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• 英文别名: 3-hydroxy-4-(methoxycarbonyl)phenylboronic acid pinacol ester
• CAS: 1073371-99-9
• 化学式: C₁₄H₁₉BO₅
• 分子量: 278.113
• InChiKey: SRYGMLVCVMGUTB-UHFFFAOYSA-N

物化性质

• 沸点：
  383.9±32.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.48
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  65
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Hydroxy-4-methoxycarbonylphenylboronic acid, pinacol ester
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: 3-Hydroxy-4-methoxycarbonylphenylboronic acid, pinacol ester
CAS number: 1073371-99-9

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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: C14H19BO5
Molecular weight: 278.1

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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.

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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：

  3-羟基-4-甲氧基羰基苯硼酸频那醇酯 在 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 lithium hydroxide monohydrate 、 偶氮二甲酸二异丙酯 、 四丁基氟化铵 、 sodium sulfate 、 三苯基膦 、 三氟乙酸 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 四氢呋喃 、 2-甲基四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 38.67h， 生成 (1³Z,1⁴E)-3,6-dioxa-9-aza-1(3,5)-pyrazolo[1,5-a]pyrimidina-2(1,3)-benzenacyclononaphane-2⁴-carboxylic acid
  参考文献：
  名称：

  吡唑并[1，5-a]嘧啶的优化导致鉴定出高度选择性的酪蛋白激酶2抑制剂。

  摘要：

  酪蛋白激酶2（CK2）是组成型表达的丝氨酸/苏氨酸激酶，具有大量的细胞底物。因此，CK2已经与多种调节功能相关，并且CK2的失调与疾病发展特别是与癌症有关。疾病病理学的广泛含义使CK2成为有吸引力的靶标。迄今为止，最先进的CK2抑制剂是silmitasertib，尽管已描述了silmitasertib的多个脱靶靶标，但已在临床试验中研究了silmitasertib。为了确定CK2抑制在癌症，其他疾病和正常生理中的作用，非常需要选择性CK2抑制剂的开发。在这项研究中，我们探索了吡唑并[1,5- a]嘧啶铰链结合部分用于开发选择性CK2抑制剂。该支架的优化（包括大环化）导致产生IC20（31），该化合物对CK2表现出较高的体外效力（K D  = 12 nM），对CK2的排他选择性更高。X射线分析揭示了IC20的典型I型结合模式（31）。但是，效力需要许多CK2抑制剂（包括silmitasert

  DOI：

  10.1016/j.ejmech.2020.112770
• 作为产物：
  描述：

  2,4-二羟基苯甲酸 在 吡啶 、 4-二甲氨基吡啶 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 硫酸 、 potassium acetate 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 35.5h， 生成 3-羟基-4-甲氧基羰基苯硼酸频那醇酯
  参考文献：
  名称：

  吡唑并[1，5-a]嘧啶的优化导致鉴定出高度选择性的酪蛋白激酶2抑制剂。

  摘要：

  酪蛋白激酶2（CK2）是组成型表达的丝氨酸/苏氨酸激酶，具有大量的细胞底物。因此，CK2已经与多种调节功能相关，并且CK2的失调与疾病发展特别是与癌症有关。疾病病理学的广泛含义使CK2成为有吸引力的靶标。迄今为止，最先进的CK2抑制剂是silmitasertib，尽管已描述了silmitasertib的多个脱靶靶标，但已在临床试验中研究了silmitasertib。为了确定CK2抑制在癌症，其他疾病和正常生理中的作用，非常需要选择性CK2抑制剂的开发。在这项研究中，我们探索了吡唑并[1,5- a]嘧啶铰链结合部分用于开发选择性CK2抑制剂。该支架的优化（包括大环化）导致产生IC20（31），该化合物对CK2表现出较高的体外效力（K D  = 12 nM），对CK2的排他选择性更高。X射线分析揭示了IC20的典型I型结合模式（31）。但是，效力需要许多CK2抑制剂（包括silmitasert

  DOI：

  10.1016/j.ejmech.2020.112770

文献信息

• [EN] CARBOXY SUBSTITUTED (HETERO) AROMATIC RING DERIVATIVES AND PREPARATION METHOD AND USES THEREOF<br/>[FR] DÉRIVÉS DE CYCLE (HÉTÉRO) AROMATIQUE SUBSTITUÉS PAR CARBOXY ET PROCÉDÉS DE PRÉPARATION ET UTILISATIONS ASSOCIÉS
  申请人：SUNSHINE LAKE PHARMA CO LTD

  公开号：WO2017036404A1

  公开（公告）日：2017-03-09

  Carboxy-substituted (hetero)aryl derivatives, pharmaceutical compositions comprising these compounds, and methods of preparing such compounds and compositions are provided. The compounds or compositions are useful in inhibiting xanthine oxidase and urate anion transporter 1, and also can be used in the treatment or prevention of diseases associated with high blood uric acid level in mammals, especially humans.

  提供了含有羧基取代的(杂)芳基衍生物、包括这些化合物的药物组合物，以及制备这些化合物和组合物的方法。这些化合物或组合物在抑制黄嘌呤氧化酶和尿酸阴离子转运蛋白1方面具有用途，并且还可用于治疗或预防与高血尿酸水平有关的疾病，特别是人类。
• [EN] MACROCYCLIC FLT3 KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE FLT3 MACROCYCLIQUES
  申请人：ONCODESIGN SA

  公开号：WO2013045653A1

  公开（公告）日：2013-04-04

  The present invention relates to macrocylic compounds and compositions containing said compounds acting as kinase inhibitors, in particular as inhibitors of FLT3 (FMS-Related Tyrosine kinase 3). Moreover, the present invention provides processes for the preparation of the disclosed compounds, as well as methods of using them, for instance as a medicine, in particular for the treatment of cell proliferative disorders, such as cancer.

  本发明涉及大环化合物以及含有作为激酶抑制剂，特别是FLT3（FMS相关酪氨酸激酶3）抑制剂的所述化合物的组合物。此外，本发明还提供了所述化合物的制备过程，以及使用它们的方法，例如作为药物，特别用于治疗细胞增殖紊乱，如癌症。
• MACROCYCLIC FLT3 KINASE INHIBITORS
  申请人：ONCODESIGN S.A.

  公开号：US20140303159A1

  公开（公告）日：2014-10-09

  The present invention relates to macrocylic compounds and compositions containing said compounds acting as kinase inhibitors, in particular as inhibitors of FLT3 (FMS-Related Tyrosine kinase 3). Moreover, the present invention provides processes for the preparation of the disclosed compounds, as well as methods of using them, for instance as a medicine, in particular for the treatment of cell proliferative disorders, such as cancer.

  本发明涉及大环化合物以及含有作为激酶抑制剂，特别是FLT3（FMS相关酪氨酸激酶3）抑制剂的所述化合物的组合物。此外，本发明还提供了所述化合物的制备过程，以及使用它们的方法，例如作为药物，特别用于治疗细胞增殖紊乱，如癌症。
• Substituted Benzo-Imidazo-Pyrido-Diazepine Compounds
  申请人：Ashwell Mark A.

  公开号：US20120108574A1

  公开（公告）日：2012-05-03

  The present invention relates to substituted benzo-imidazo-pyrido-diazepine compounds and methods of synthesizing these compounds. The present invention also relates to pharmaceutical compositions containing substituted benzo-imidazo-pyrido-diazepine compounds and methods of treating cell proliferative disorders, such as cancer, by administering these compounds and pharmaceutical compositions to subjects in need thereof.

  本发明涉及取代的苯并咪唑吡啶二氮杂化合物及其合成方法。本发明还涉及含有取代的苯并咪唑吡啶二氮杂化合物的药物组合物，以及通过向需要的主体施用这些化合物和药物组合物来治疗细胞增殖性障碍，如癌症的方法。
• [EN] HYDROXY FORMAMIDE DERIVATIVES AND THEIR USE<br/>[FR] DÉRIVÉS D'HYDROXY FORMAMIDE ET LEUR UTILISATION
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO 2) LTD

  公开号：WO2017006295A1

  公开（公告）日：2017-01-12

  Disclosed are compounds having the formula: (I) wherein R1, R2 and R3 are as defined herein, and methods of making and using the same, including use as inhibitors of BMP1, TLL1 and/or TLL2 and in treatment of diseases associated with BMP1, TLL1 and/or TLL2 activity.

  揭示了具有以下化学式的化合物：(I)，其中R1、R2和R3如本文所定义，并且揭示了制备和使用这些化合物的方法，包括用作BMP1、TLL1和/或TLL2的抑制剂以及用于治疗与BMP1、TLL1和/或TLL2活性相关的疾病。