3-甲磺酰基苯硼酸 | 373384-18-0

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 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-甲磺酰基苯硼酸
• 中文别名: 间甲磺酰基苯硼酸；3-（甲基磺酰基）苯基硼酸；3-(甲基磺酰基)苯硼酸；3-甲砜基苯硼酸
• 英文名称: 3-(methanesulfonyl)phenylboronic acid
• 英文别名: (3-(methylsulfonyl)phenyl)boronic acid；3-(Methylsulfonyl)phenylboronic acid；(3-methylsulfonylphenyl)boronic acid
• CAS: 373384-18-0
• 化学式: C₇H₉BO₄S
• mdl: MFCD03092935
• 分子量: 200.023
• InChiKey: HZFFUMBZBGETES-UHFFFAOYSA-N

物化性质

• 熔点：
  102-110°C
• 沸点：
  478.3±51.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.41
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  83
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26
• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2～8℃

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Methylsulfonylphenylboronic acid
Synonyms: 3-Methanesulfonylphenylboronic 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
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Methylsulfonylphenylboronic acid
CAS number: 373384-18-0

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H9BO4S
Molecular weight: 200.0

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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, 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-甲磺酰基苯硼酸 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium carbonate 、 臭氧 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 甲苯 为溶剂， 生成 [(1S,2S)-1-((S)-3-Fluoro-pyrrolidine-1-carbonyl)-2-(3'-methanesulfonyl-biphenyl-4-yl)-3-oxo-propyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  发现有效和选择性的口服生物利用的β-取代的苯丙氨酸衍生的二肽基肽酶IV抑制剂。

  摘要：

  抗取代的联芳基β-甲基苯基丙氨酸衍生的酰胺已被证明是有效的DPP-IV抑制剂，其选择性和药物动力学都不理想。这封信描述了用β-极性取代基取代β-甲基取代基，最终发现了具有出色效价，选择性和药代动力学特征的β-二甲基酰胺取代的苯丙氨酸衍生物。

  DOI：

  10.1016/j.bmcl.2005.04.028

文献信息

• [EN] PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS<br/>[FR] PYRROLOTRIAZINES EN TANT QU'INHIBITEURS D'ALK ET DE JAK2
  申请人：CEPHALON INC

  公开号：WO2010071885A1

  公开（公告）日：2010-06-24

  The present invention provides a compound of formula (I) or a salt form thereof, wherein Q1, Q2, Q3, and Q4 are as defined herein. The compound of formula (I) has ALK and/or JAK2 inhibitory activity, and may be used to treat proliferative disorders.

  本发明提供了一种式（I）的化合物或其盐形式，其中Q1、Q2、Q3和Q4如本文所定义。式（I）的化合物具有ALK和/或JAK2抑制活性，并可用于治疗增殖性疾病。
• Substituted Amino-Pyrimidine Derivatives
  申请人：Endo Pharmaceuticals Inc.

  公开号：US20140038952A1

  公开（公告）日：2014-02-06

  The present application provides novel substituted quinazoline and pyrido-pyrimidine compounds and pharmaceutically acceptable salts, prodrugs, and solvates thereof. Also provided are methods for preparing these compounds. These compounds are useful in co-regulating PI3K and/or mTOR activity by administering a therapeutically effective amount of one or more of the compounds to a patient. By doing so, these compounds are effective in treating conditions associated with the dysregulation of the PI3K/AKT/mTOR pathway. Advantageously, these compounds perform as dual PI3K/mTOR inhibitors. A variety of conditions can be treated using these compounds and include diseases which are characterized by inflammation or abnormal cellular proliferation. In one embodiment, the disease is cancer.

  本申请提供了新型的取代喹唑啉和吡啶并嘧啶化合物及其药用可接受的盐、前药和溶剂化合物。还提供了制备这些化合物的方法。通过向患者投予一种或多种化合物的治疗有效量，这些化合物在共同调节PI3K和/或mTOR活性方面是有用的。通过这样做，这些化合物在治疗与PI3K/AKT/mTOR途径失调相关的疾病方面是有效的。有利的是，这些化合物作为双重PI3K/mTOR抑制剂发挥作用。可以使用这些化合物治疗各种疾病，包括以炎症或异常细胞增殖为特征的疾病。在一个实施例中，该疾病是癌症。
• [EN] SELECTIVE ESTROGEN RECEPTOR MODULATORS CONTAINING A PHENYLSULFONYL GROUP<br/>[FR] MODULATEURS SELECTIFS DES RECEPTEURS OESTROGENIQUES CONTENANT UN GROUPE PHENYLSULFONYLE
  申请人：LILLY CO ELI

  公开号：WO2004009086A1

  公开（公告）日：2004-01-29

  The present invention relates to a selective estrogen receptor modulator of formula I or a pharmaceutical acid addition salt thereof; useful, e.g., for treating endometriosis and/or uterine leiomyoma/leiomyomata.

  本发明涉及式I的选择性雌激素受体调节剂或其药用酸盐加合物；例如，用于治疗子宫内膜异位症和/或子宫平滑肌瘤。
• 作为DPP-4抑制剂的苯并六元环衍生物及其 应用
  申请人：华东理工大学

  公开号：CN105566276B

  公开（公告）日：2021-01-08

  本发明涉及作为DPP‑4抑制剂的苯并六元环衍生物及其应用。具体而言，本发明涉及式I所示化合物、含有式I化合物的药物组合物及所述化合物在制备治疗DPP‑4相关疾病或抑制DPP‑4的药物中的用途：
• Synthesis and cytotoxic evaluation for some new 2,5-disubstituted pyrimidine derivatives for anticancer activity
  作者：Onteddu Surendranatha Reddy、Ch. Venkata Suryanarayana、K. J. P. Narayana、V. Anuradha、B. Hari Babu

  DOI：10.1007/s00044-014-1276-6

  日期：2015.5

  nes were synthesized, in turn by the reaction of 2-chloro-5-bromopyrimidine with substituted benzyl alcohols in the presence of Cs2CO3 in CH3CN:DMF (1:1). Some of the 2,5-disubstituted pyrimidines have shown moderate in vitro cytotoxic activity against HeLa cell line. Graphical Abstract

  摘要已经报道了2，5-二取代的嘧啶的有效合成方法。通过在有0.5 M Na 2 CO 3水溶液的催化量的PdCl 2（PPh 3）2存在下，将2-取代的苄氧基-5-溴嘧啶与各种芳基硼酸进行Suzuki偶联，获得所需的2,5-取代的嘧啶。在80°C下。然后在CH 3 CN：DMF（1：1）中，在Cs 2 CO 3存在下，通过2-氯-5-溴嘧啶与取代的苄醇的反应合成2-苄氧基-5-溴嘧啶。一些2，5-二取代的嘧啶已显示出对HeLa细胞系的中等体外细胞毒活性。 图形概要