4-[2-(吗啉基)乙基氨甲酰基]苯硼酸 | 913835-45-7

• 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-[2-(吗啉基)乙基氨甲酰基]苯硼酸
• 中文别名: 4-(2-吗啉乙基氨甲酰基)苯基硼酸
• 英文名称: 4-(2-morpholinoethylcarbamoyl)phenylboronic acid
• 英文别名: (4-((2-Morpholinoethyl)carbamoyl)phenyl)boronic acid；[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]boronic acid
• CAS: 913835-45-7
• 化学式: C₁₃H₁₉BN₂O₄
• 分子量: 278.116
• InChiKey: SFJAUBYTKBOMQG-UHFFFAOYSA-N

物化性质

• 熔点：
  112-114
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.57
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  82
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-(2-Morpholinoethylcarbamoyl)phenylboronic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
4-(2-Morpholinoethylcarbamoyl)phenylboronic acid
Ingredient name:
CAS number: 913835-45-7

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C13H19BN2O4
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, 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-[2-(吗啉基)乙基氨甲酰基]苯硼酸 在 caesium carbonate 作用下， 以96.42 %的产率得到(S)-3'-((5-amino-6-chloropyrimidin-4-yl)amino)-4'-(3,4-dimethylpiperazin-1-yl)-2'-fluoro-N-(2-morpholinoethyl)-[1,1'-biphenyl]-4-carboxamide
  参考文献：
  名称：

  PHENYL TRIAZOLE MLL1-WDR5 PROTEIN-PROTEIN INTERACTION INHIBITOR

  摘要：

  Described herein are a phenyl triazole MLL1-WDR5 protein-protein interaction inhibitors, pharmaceutical compositions and methods of use.

  公开号：

  US20230286925A1

文献信息

• ＩＲＥ−１αインヒビター
  申请人：マンカインド コーポレ−ション

  公开号：JP2015214548A

  公开（公告）日：2015-12-03

  【課題】インビトロでイノシトール要求性酵素1（IRE-1α活性）を直接阻害する化合物、それらのプロドラッグ及び薬学的に許容可能な塩の提供。【解決手段】式（Ａ）で表される化合物。[Ｒ３及びＲ４はＨ等；Ｑ５〜Ｑ８はこれらが結合しているベンゼン環と一緒になってベンゾ縮合環を形成し、Ｑ５〜Ｑ８のうち少なくとも1つは、Ｎ、Ｓ、及びＯより選択されるヘテロ原子]【選択図】なし

  这是一个关于直接抑制肝细胞内胞外信号调节激酶1（IRE-1α）活性的化合物、它们的前药以及药学上可接受的盐的提供的问题。这些化合物由式（A）表示。[R3和R4是H等；Q5〜Q8与它们结合形成苯环并形成苯并环，Q5〜Q8中至少有一个是从N、S和O中选择的杂原子]【选择图】无
• Structure–Activity Relationship Studies of Orally Active Antimalarial 3,5-Substituted 2-Aminopyridines
  作者：Diego González Cabrera、Frederic Douelle、Yassir Younis、Tzu-Shean Feng、Claire Le Manach、Aloysius T. Nchinda、Leslie J. Street、Christian Scheurer、Jolanda Kamber、Karen L. White、Oliver D. Montagnat、Eileen Ryan、Kasiram Katneni、K. Mohammed Zabiulla、Jayan T. Joseph、Sridevi Bashyam、David Waterson、Michael J. Witty、Susan A. Charman、Sergio Wittlin、Kelly Chibale

  DOI：10.1021/jm301476b

  日期：2012.12.27

  In an effort to address potential cardiotoxicity liabilities identified with earlier frontrunner compounds, a number of new 3,5-diaryl-2-aminopyridine derivatives were synthesized. Several compounds exhibited potent antiplasmodial activity against both the multidrug resistant (K1) and sensitive (NF54) strains in the low nanomolar range. Some compounds displayed a significant reduction in potency in

  为了解决由早期先驱化合物鉴定出的潜在心脏毒性问题，合成了许多新的3,5-二芳基-2-氨基吡啶衍生物。几种化合物对低纳摩尔范围内的耐多药（K1）和敏感（NF54）菌株均显示出有效的抗疟原虫活性。与先前报道的领先者类似物相比，某些化合物在hERG通道抑制试验中显示出显着的效力降低。这些新类似物中的几种在伯氏疟原虫小鼠模型中显示出有希望的体内功效，并将进一步评估为潜在的临床候选药物。描绘了体外抗血浆和hERG活性的SAR。
• IRE-1α inhibitors
  申请人：Zeng Qingping

  公开号：US09040714B2

  公开（公告）日：2015-05-26

  Compounds which directly inhibit IRE-1α activity in vitro, prodrugs, and pharmaceutically acceptable salts there-of. Such compounds and prodrugs are useful for treating diseases associated with the unfolded protein response or with regulated IRE1-dependent decay (RIDD) and can be used as single agents or in combination therapies.

  直接抑制体外IRE-1α活性的化合物、前药和药学上可接受的盐。这些化合物和前药可用于治疗与未折叠蛋白质反应或调节的IRE1依赖性降解（RIDD）有关的疾病，并可作为单一药物或联合治疗的组合治疗方案。
• IRE-1alpha INHIBITORS
  申请人：MannKind Corporation

  公开号：US20150141424A1

  公开（公告）日：2015-05-21

  Compounds which directly inhibit IRE-1α activity in vitro, prodrugs, and pharmaceutically acceptable salts thereof. Such compounds and prodrugs are useful for treating diseases associated with the unfolded protein response or with regulated IRE1-dependent decay (RIDD) and can be used as single agents or in combination therapies.

  在体外直接抑制IRE-1α活性的化合物、前药及其药学上可接受的盐。这些化合物和前药可用于治疗与未折叠蛋白应答或受调节的IRE1依赖性降解（RIDD）相关的疾病，并可作为单一药物或联合治疗的组合疗法。
• PHENYL TRIAZOLE MLL1-WDR5 PROTEIN-PROTEIN INTERACTION INHIBITOR
  申请人：HUYABIO International, LLC

  公开号：US20230286925A1

  公开（公告）日：2023-09-14

  Described herein are a phenyl triazole MLL1-WDR5 protein-protein interaction inhibitors, pharmaceutical compositions and methods of use.