N,N-二甲基-4-硼苯磺酰胺 | 486422-59-7

• 物质功能分类: 原料药 - 人工合成抗感染类药 - 磺胺类药及增效剂
• 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: N,N-二甲基-4-硼苯磺酰胺
• 中文别名: 4-(N,N-二甲基磺酰胺基)苯硼酸；N,N-二甲基-4-硼酸基苯磺酰胺；4-(NN-二甲基磺酰胺基)苯硼酸
• 英文名称: {4-[(dimethylamino)sulfonyl]phenyl}boronic acid
• 英文别名: (4-(N,N-dimethylsulfamoyl)phenyl)boronic acid；4-(N,N-Dimethylsulfamoyl)phenylboronic acid；[4-(dimethylsulfamoyl)phenyl]boronic acid
• CAS: 486422-59-7
• 化学式: C₈H₁₂BNO₄S
• mdl: MFCD06659849
• 分子量: 229.065
• InChiKey: VVUGXBSXXJTVDS-UHFFFAOYSA-N

物化性质

• 熔点：
  140-144
• 沸点：
  410.0±55.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.77
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  86.2
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2935009090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
N,N-Dimethyl 4-boronobenzenesulfonamide
Product Name:
Synonyms: 4-N,N-Dimethylsulfamoylphenylboronic acid

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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.
N,N-Dimethyl 4-boronobenzenesulfonamide
Ingredient name:
CAS number: 486422-59-7

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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.

---

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: C8H12BNO4S
Molecular weight: 229.1

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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：

  N,N-二甲基-4-硼苯磺酰胺 在 2-双环己基膦-2',6'-二甲氧基联苯 、 双(三-o-甲苯磷)钯(0) 、 magnesium sulfate 作用下， 以 四氢呋喃 、 乙醚 、 甲苯 为溶剂， 反应 24.0h， 生成 4-(difluoromethyl)-N,N-dimethylbenzenesulfonamide
  参考文献：
  名称：

  钯 (II) 的脱羰基氟烷基化：从基础有机金属研究到催化

  摘要：

  本文介绍了脱羰基 Pd 催化的芳基-氟烷基成键反应的发展，该反应将氟烷基羧酸衍生的亲电子试剂 [ RF C (O)X] 与芳基有机金属化合物 (Ar-M') 偶联。通过询问催化循环的各个步骤（氧化加成、羰基脱插入、金属转移和还原消除）来优化该反应，以确定一对相容的偶联伙伴和合适的 Pd 催化剂。这些化学计量有机金属研究揭示了反应设计的几个关键要素。首先，使用 M' = 硼酸酯可以避免R F C(O)X 和 Ar–M'之间未催化的背景反应。二、羰基脱嵌和Ar-R F当 R F = CF 3时，还原消除是催化循环中最慢的两个步骤。更改为 R F = CHF 2后，这两个步骤都会显着加快。计算研究表明，有利的 F 2 C–H---X 相互作用有助于加速该系统中的羰基脱嵌。最后，X = 二氟乙酸盐的金属转移速度较慢，但​​ X = F 的金属转移速度较快。最终，这些研究促成了 (SPhos)Pd

  DOI：

  10.1021/jacs.1c08551
• 作为产物：
  描述：

  4-溴-N,N-二甲基苯磺酰胺 在 sodium periodate 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium acetate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 水 为溶剂， 反应 17.58h， 生成 N,N-二甲基-4-硼苯磺酰胺
  参考文献：
  名称：

  WO2020024017A5

  摘要：

  公开号：

  WO2020024017A5

文献信息

• [EN] PROTEIN KINASE INHIBITORS AND USE THEREOF<br/>[FR] INHIBITEURS DE PROTÉINE KINASE ET LEUR UTILISATION
  申请人：MERCK SERONO SA

  公开号：WO2009108670A1

  公开（公告）日：2009-09-03

  Disclosed are benzonaphthyridinyl derivative compounds and analogs thereof, pharmaceutical compositions comprising such compounds and processes for preparing the same. The compounds are useful in the treatment of diseases amenable to kinase signal transduction inhibition, regulation or modulation.

  揭示了苯并萘啶衍生物化合物及其类似物，包括含有这些化合物的药物组合物以及制备这些化合物的方法。这些化合物在治疗对激酶信号传导抑制、调节或调控敏感的疾病中很有用。
• New P2X3 receptor antagonists. Part 2: Identification and SAR of quinazolinones
  作者：Gábor Szántó、Attila Makó、István Vágó、Tamás Hergert、Imre Bata、Bence Farkas、Sándor Kolok、Mónika Vastag

  DOI：10.1016/j.bmcl.2016.07.013

  日期：2016.8

  Numerous potent P2X3 antagonists have been discovered and the therapeutic potential of P2X3 antagonism already comprises proof-of-concept data obtained in clinical trials with the most advanced compound. We have lately reported the discovery and optimization of thia-triaza-tricycle compounds with potent P2X3 antagonistic properties. This Letter describes the SAR of a back-up series containing a 4-oxo-quinazoline

  已经发现了许多有效的P2X3拮抗剂，P2X3拮抗作用的治疗潜力已经包括在最先进的化合物的临床试验中获得的概念验证数据。我们最近报道了具有有效P2X3拮抗特性的硫代-三氮杂-三环化合物的发现和优化。这封信描述了一个含有4-氧-喹唑啉中心环的备用序列的SAR。提出了高效化合物51的发现。
• Compounds and methods for inhibiting the interaction of BCL proteins with binding partners
  申请人：Castro C. Alfredo

  公开号：US20060025460A1

  公开（公告）日：2006-02-02

  One aspect of the present invention relates to heterocyclic compounds that bind to bcl proteins and inhibit Bcl function. Another aspect of the present invention relates to compositions comprising a heterocyclic compound of the invention. The present invention provides methods for treating and modulating disorders associated with hyperproliferation, such as cancer.

  本发明的一个方面涉及结合到bcl蛋白并抑制Bcl功能的杂环化合物。本发明的另一个方面涉及包含本发明的杂环化合物的组合物。本发明提供了用于治疗和调节与过度增殖相关的疾病，如癌症的方法。
• [EN] AZAINDAZOLES<br/>[FR] AZAINDAZOLES
  申请人：GLAX0SMITHKLINE LLC

  公开号：WO2013039988A1

  公开（公告）日：2013-03-21

  Herein are disclosed azaindazoles of formula (I), (I), where the various groups are defined herein, and which are useful for treating cancer.

  这里公开了公式(I)、(I)的氮杂吲唑，其中各团簇在本发明中定义，并且用于治疗癌症。
• [EN] INDAZOLES<br/>[FR] INDAZOLES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011140325A1

  公开（公告）日：2011-11-10

  Herein are disclosed indazoles of formula (I) where the various groups are defined herein, and which are useful for treating cancer.

  以下披露了式(I)的吲唑化合物，其中各种基团在此处定义，并且这些化合物对治疗癌症有用。