3-(N,N-二甲基磺酰胺氨基)苯基硼酸 | 277295-50-8

• 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-(N,N-二甲基磺酰胺氨基)苯基硼酸
• 中文别名: 3-[(N,N-二甲基氨基磺酰基)氨基]苯硼酸；3-(N,N-二甲基磺酰基氨基)苯硼酸；3-(二甲基氨磺酰基胺基)苯硼酸
• 英文名称: (3-((N,N-dimethylsulfamoyl)amino)phenyl)boronic acid
• 英文别名: 3-(N,N-dimethylaminosulfonyl)aminophenylboronic acid；3-[(N,N-Dimethylsulfamoyl)amino]phenylboronic Acid；[3-(dimethylsulfamoylamino)phenyl]boronic acid
• CAS: 277295-50-8
• 化学式: C₈H₁₃BN₂O₄S
• mdl: MFCD08235107
• 分子量: 244.079
• InChiKey: UHPQMFBFPJCLDX-UHFFFAOYSA-N

物化性质

• 熔点：
  129-132
• 沸点：
  438.5±55.0 °C(Predicted)
• 密度：
  1.40

计算性质

• 辛醇/水分配系数(LogP)：
  0.27
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  98.2
• 氢给体数：
  3
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-(N,N-Dimethylsulfamoylamino)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.
3-(N,N-Dimethylsulfamoylamino)phenylboronic acid
Ingredient name:
CAS number: 277295-50-8

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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: C8H13BN2O4S
Molecular weight: 244.1

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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, sulfur 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：

  3-(N,N-二甲基磺酰胺氨基)苯基硼酸 在 哌啶 、 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 乙二醇二甲醚 、 乙醇 为溶剂， 反应 40.0h， 生成 (Z)-5-((2-(3-N,N-dimethylsulfamoylamino)thiazol-4-yl)methylene)-2-thioxothiazolidin-4-one
  参考文献：
  名称：

  Thiazolidine derivatives as potent and selective inhibitors of the PIM kinase family

  摘要：

  The PIM family of serine/threonine kinases have become an attractive target for anti-cancer drug development, particularly for certain hematological malignancies. Here, we describe the discovery of a series of inhibitors of the PIM kinase family using a high throughput screening strategy. Through a combination of molecular modeling and optimization studies, the intrinsic potencies and molecular properties of this series of compounds was significantly improved. An excellent pan-PIM isoform inhibition profile was observed across the series, while optimized examples show good selectivity over other kinases. Two PIM-expressing leukemic cancer cell lines, MV4-11 and 1(562, were employed to evaluate the in vitro anti-proliferative effects of selected inhibitors. Encouraging activities were observed for many examples, with the best example (44) giving an IC55 of 0.75 mu M against the K562 cell line. These data provide a promising starting point for further development of this series as a new cancer therapy through PIM kinase inhibition. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2017.02.056

文献信息

• 7H-PYRROLO[2,3-H]QUINAZOLINE COMPOUNDS, THEIR USE AS mTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESIS
  申请人：Venkatesan Aranapakam Mudumbai

  公开号：US20090227575A1

  公开（公告）日：2009-09-10

  A 7H-pyrrolo[2,3-h]quinazoline compound of the formula I wherein Ar, R 1 , R 2 , R 7 , R 8 , R 9 , R 10 , R 11 , R 12 , and n are as defined in the specification, and methods for making same.

  一种具有I式的7H-吡咯并[2,3-h]喹唑啉化合物，其中Ar、R1、R2、R7、R8、R9、R10、R11、R12和n的定义如规范中所述，以及制备该化合物的方法。
• BENZIMIDAZOLES AS FATTY ACID SYNTHASE INHIBITORS
  申请人：Dock Steven

  公开号：US20120208827A1

  公开（公告）日：2012-08-16

  This invention relates to the use of benzimidazole derivatives for the modulation, notably the inhibition of the activity or function of fatty acid synthase (FAS). Suitably, the present invention relates to the use of benzimidazoles in the treatment of cancer.

  本发明涉及使用苯并咪唑衍生物来调节，特别是抑制脂肪酸合酶（FAS）的活性或功能。适当地，本发明涉及使用苯并咪唑类化合物治疗癌症。
• FATTY ACID SYNTHASE INHIBITORS
  申请人：Adams Nicholas D.

  公开号：US20130172384A1

  公开（公告）日：2013-07-04

  This invention relates to the use of triazolone and triazolethione derivatives for the modulation, notably the inhibition of the activity or function of fatty acid synthase (FAS). Suitably, the present invention relates to the use of triazolones and triazolethiones in the treatment of cancer.

  本发明涉及三唑酮和三唑硫醇衍生物的使用，用于调节，尤其是抑制脂肪酸合成酶（FAS）的活性或功能。适当地，本发明涉及三唑酮和三唑硫醇在治疗癌症方面的应用。
• Sulfonyl-Containing Boronate Caps for Optimization of Biological Properties of ^99mTc(III) Radiotracers [^99mTcCl(CDO)(CDOH)₂B-R] (CDOH₂ = Cyclohexanedione Dioxime)
  作者：Zuo-Quan Zhao、Min Liu、Wei Fang、Shuang Liu

  DOI：10.1021/acs.jmedchem.7b01412

  日期：2018.1.11

  In this study, different boronate caps were used to optimize biodistribution properties of radiotracers [(TcCl)-Tc-99m(CDO)(CDOH)(2)B-R] (1, R = 3S; 2, R = 3SP; 3, R = 3MS; 4, R = 3DMS; 5, R = 3MSB; 6, R = 3MMS; 7, R = 3MSA; 8, R = 3DMSA; 9, R = 4S; 10, R = 4MS; 11, R = 4MSB). Among the 11 new Tc-99m radiotracers, 2 shows the most promising characteristics of an optimal heart imaging agent. Its initial heart uptake is close to that of Tc-99m-Teboroxime, but its heart retention time is significantly longer. Its heart/liver, heart/lung, and heart/muscle ratios are also better than those of Tc-99m-Teboroxime. The SPECT image quality with 2 in SD rats is better than that with Tc-99m-Teboroxime. The high initial heart uptake, long heart retention, and high heart/background ratios make 2 an excellent SPECT radiotracer for MPI.