4-(肼羰基)苯基硼酸频哪醇酯 | 276694-16-7

• 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: 4-(肼羰基)苯基硼酸频哪醇酯
• 中文别名: 4-(肼羰基)苯硼酸频那醇酯
• 英文名称: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
• CAS: 276694-16-7
• 化学式: C₁₃H₁₉BN₂O₃
• 分子量: 262.116
• InChiKey: GFZSUVMUIACQHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.59
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  73.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Hydrazinecarbonyl)phenylboronic acid, pinacol ester
Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
Avoid breathing dust/fume/gas/mist/vapours/spray
P261:
P280: Wear protective gloves/protective clothing/eye protection/face protection
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(Hydrazinecarbonyl)phenylboronic acid, pinacol ester
CAS number: 276694-16-7

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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.
Storage: Store in closed vessels.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C13H19BN2O3
Molecular weight: 262.1

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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：

  4-(肼羰基)苯基硼酸频哪醇酯 在 甲醇 作用下， 以 水 、 乙腈 、 正丁醇 为溶剂， 反应 48.5h， 生成 B-[4-[5-(2-pyridinyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
  参考文献：
  名称：

  发光铱（iii）-硼酸复合物，可检测碳水化合物。

  摘要：

  [Ir（ppy）2（L）] Cl形式的四个Ir（III）配合物家族（其中ppy = 2-苯基吡啶，L =吡啶基1,2,4-三唑或吡啶基-1，已经制备了带有硼酸基团的3，4-恶二唑配体作为碳水化合物的潜在发光传感器。开发了模块化的八步程序以合成配合物，并通过制备两种苯并肼和三种S-乙基化吡啶-2-硫代羧酰胺前体来开始。这些前体的反应产生了三个新的1,2,4-三唑基和一个1,3,4-恶二唑基配体，被硼酸频哪醇酯基取代。然后分两步将硼酸频哪醇酯通过以下步骤转化为硼酸三氟硼酸钾中间体。使用一系列技术对硼酸取代的配体及其Ir（III）配合物进行了充分表征，包括在吡啶基1,3,4-恶二唑配体和两种Ir（III）配合物的情况下X射线晶体学。使用高分辨率质谱（HRMS）和光致发光滴定研究评估了合成的Ir（III）配合物与单糖葡萄糖和果糖形成硼酸环状酯的能力。这些研究证实了Ir（III）复合物与葡萄糖和果糖

  DOI：

  10.1039/d0dt02177f
• 作为产物：
  描述：

  4-羧基苯硼酸频那醇酯 在 硫酸 、 一水合肼 作用下， 反应 48.0h， 生成 4-(肼羰基)苯基硼酸频哪醇酯
  参考文献：
  名称：

  发光铱（iii）-硼酸复合物，可检测碳水化合物。

  摘要：

  [Ir（ppy）2（L）] Cl形式的四个Ir（III）配合物家族（其中ppy = 2-苯基吡啶，L =吡啶基1,2,4-三唑或吡啶基-1，已经制备了带有硼酸基团的3，4-恶二唑配体作为碳水化合物的潜在发光传感器。开发了模块化的八步程序以合成配合物，并通过制备两种苯并肼和三种S-乙基化吡啶-2-硫代羧酰胺前体来开始。这些前体的反应产生了三个新的1,2,4-三唑基和一个1,3,4-恶二唑基配体，被硼酸频哪醇酯基取代。然后分两步将硼酸频哪醇酯通过以下步骤转化为硼酸三氟硼酸钾中间体。使用一系列技术对硼酸取代的配体及其Ir（III）配合物进行了充分表征，包括在吡啶基1,3,4-恶二唑配体和两种Ir（III）配合物的情况下X射线晶体学。使用高分辨率质谱（HRMS）和光致发光滴定研究评估了合成的Ir（III）配合物与单糖葡萄糖和果糖形成硼酸环状酯的能力。这些研究证实了Ir（III）复合物与葡萄糖和果糖

  DOI：

  10.1039/d0dt02177f

文献信息

• INHIBITORS OF FATTY ACID AMIDE HYDROLASE
  申请人：INFINITY PHARMACEUTICALS, INC.

  公开号：US20150368278A1

  公开（公告）日：2015-12-24

  The present invention provides compounds, and pharmaceutically acceptable compositions thereof, encompassed by any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof. The present invention also provides methods for treating an FAAH mediated disease, disorder or condition by administering a therapeutically effective amount of a compound or composition comprising a compound of any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof, to a patient in need thereof. Additionally, the present invention provides methods for inhibiting FAAH by administering a therapeutically effective amount of a compound or composition comprising a compound of any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof, to a patient in need thereof.

  本发明提供了由任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物及其药学上可接受的组合物所包含的范围，或其亚属所包含的范围。本发明还提供了通过向需要的患者投与任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物或其组合物的治疗有效量来治疗FAAH介导的疾病、紊乱或症状的方法。此外，本发明提供了通过向需要的患者投与任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物或其组合物的治疗有效量来抑制FAAH的方法。
• Process for the preparation of paraoxadiazolyphenylboronic acids
  申请人：Clariant GmbH

  公开号：US06197967B1

  公开（公告）日：2001-03-06

  Compounds of the formula (I) are prepared by reacting a compound of the formula (V) with a compound of the formula (X) and hydrolyzing the product; or converting the compound of the formula (V) into the hydrazide, and cyclizing and hydrolyzing the latter to give the oxadiazole. para-Oxadiazolylphenylboronic acids are valuable precursors for active ingredients.

  通过将公式（V）的化合物与公式（X）的化合物反应并水解产物；或将公式（V）的化合物转化为肼酰肼，环化并水解后得到氧代唑。公式（I）的化合物由此制备而成。对于活性成分，对于对位-氧代唑基苯硼酸是有价值的前体。
• Luminescent iridium(<scp>iii</scp>)–boronic acid complexes for carbohydrate sensing
  作者：Tahmineh Hashemzadeh、Mohammad A. Haghighatbin、Johnny Agugiaro、David J. D. Wilson、Conor F. Hogan、Peter J. Barnard

  DOI：10.1039/d0dt02177f

  日期：——

  three S-ethylated pyridine-2-thiocarboxamides precursors. Reaction of these precursors produced three new 1,2,4-triazole- and one 1,3,4-oxadiazole-based ligands substituted with boronic acid pinacol ester groups. The boronic acid pinacol esters were then converted to boronic acids in two steps via potassium trifluoroborate intermediates. The boronic acid substituted ligands and their Ir(III) complexes

  [Ir（ppy）2（L）] Cl形式的四个Ir（III）配合物家族（其中ppy = 2-苯基吡啶，L =吡啶基1,2,4-三唑或吡啶基-1，已经制备了带有硼酸基团的3，4-恶二唑配体作为碳水化合物的潜在发光传感器。开发了模块化的八步程序以合成配合物，并通过制备两种苯并肼和三种S-乙基化吡啶-2-硫代羧酰胺前体来开始。这些前体的反应产生了三个新的1,2,4-三唑基和一个1,3,4-恶二唑基配体，被硼酸频哪醇酯基取代。然后分两步将硼酸频哪醇酯通过以下步骤转化为硼酸三氟硼酸钾中间体。使用一系列技术对硼酸取代的配体及其Ir（III）配合物进行了充分表征，包括在吡啶基1,3,4-恶二唑配体和两种Ir（III）配合物的情况下X射线晶体学。使用高分辨率质谱（HRMS）和光致发光滴定研究评估了合成的Ir（III）配合物与单糖葡萄糖和果糖形成硼酸环状酯的能力。这些研究证实了Ir（III）复合物与葡萄糖和果糖