(3-甲烷磺酰氨甲基)苯基硼酸 | 850568-39-7

• 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: (3-甲烷磺酰氨甲基)苯基硼酸
• 中文别名: (3-甲磺酰氨基甲基)苯硼酸
• 英文名称: [3-(methanesulfonamidomethyl)phenyl]boronic acid
• 英文别名: (3-(Methylsulfonamidomethyl)phenyl)boronic acid
• CAS: 850568-39-7
• 化学式: C₈H₁₂BNO₄S
• mdl: MFCD06659817
• 分子量: 229.065
• InChiKey: FJSWJJOLFPIDER-UHFFFAOYSA-N

物化性质

• 熔点：
  246-248
• 沸点：
  470.3±55.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.24
• 重原子数：
  15
• 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：
  95
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26
• 危险类别码：
  R36/37/38
• 海关编码：
  2935009090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (3-Methanesulfonylaminomethyl)phenylboronic acid
Synonyms: 3-Methylsulfonamidomethylphenylboronic 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

---

Section 3. Composition/information on ingredients.
Ingredient name: (3-Methanesulfonylaminomethyl)phenylboronic acid
CAS number: 850568-39-7

---

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.

---

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
Appearance: Not specified
No data
Boiling point:
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：

  (3-甲烷磺酰氨甲基)苯基硼酸 、 Tert-butyl 3-[[2-oxo-4-(trifluoromethylsulfonyloxy)quinolin-1-yl]methyl]piperidine-1-carboxylate 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 生成
  参考文献：
  名称：

  Discovery of a novel series of quinolone α7 nicotinic acetylcholine receptor agonists

  摘要：

  High throughput screening led to the identification of a novel series of quinolone alpha 7 nicotinic acetylcholine receptor (nAChR) agonists. Optimization of an HTS hit (1) led to 4-phenyl-1-(quinuclidin-3-ylmethyl)quinolin-2(1H)-one, which was found to be potent and selective. Poor brain penetrance in this series was attributed to transporter-mediated efflux, which was in turn due to high pK(a). A novel 4-fluoroquinuclidine significantly lowered the pK(a) of the quinuclidine moiety, reducing efflux as measured by a Caco-2 assay. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.070

文献信息

• [EN] IMIDAZO [2, 1-B] [ 1, 3, 4 ] THIADIAZOLE DERIVATIVES<br/>[FR] DÉRIVÉS D'IMIDAZO[2,1-B][1,3,4]THIADIAZOLE
  申请人：CT NAC DE INVESTIGACIONES ONCO

  公开号：WO2010112874A1

  公开（公告）日：2010-10-07

  There is provided compounds of formula (I): wherein R1, R2 and R3 have meanings given in the description, and pharmaceutically-acceptable esters, amides, solvates or salts thereof, which compounds are useful in the treatment of diseases in which inhibition of a protein or lipid kinase (e.g. PI3-K, particularly class I PI3K) is desired and/or required, and particularly in the treatment of cancer.

  提供了以下式(I)的化合物：其中R1、R2和R3的含义如描述中所示，以及其药学上可接受的酯、酰胺、溶剂合物或盐，这些化合物在治疗需要或期望抑制蛋白激酶或脂质激酶（例如PI3-K，特别是I类PI3K）的疾病中非常有用，特别是在癌症治疗中。
• [EN] GCN2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE GCN2 ET LEURS UTILISATIONS
  申请人：MERCK PATENT GMBH

  公开号：WO2019148132A1

  公开（公告）日：2019-08-01

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用它们的方法。
• Hydroxypyridonecarboxylic Acids as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease
  作者：Jayakanth Kankanala、Yan Wang、Robert J. Geraghty、Zhengqiang Wang

  DOI：10.1002/cmdc.201800283

  日期：2018.8.20

  acid (HPCA) hit 7 r (1‐(3‐chloro‐4‐fluorobenzyl)‐5‐hydroxy‐4‐oxo‐1,4‐dihydropyridine‐3‐carboxylic acid; numbered as 10 k in our previous publication: Y. Wang, L. Mao, J. Kankanala, Z. Wang, R. J. Geraghty, J. Virol. 2017, 91, e02152‐16). Herein, we explored the structure–activity relationship (SAR) of the HPCA chemotype mainly with regard to the N1 site through the synthesis of 35 analogues. The SAR

  人类巨细胞病毒（HCMV）感染对免疫受损的个人构成了重大健康威胁。直到最近，HCMV感染的治疗仍仅依靠具有安全性和耐药性问题的聚合酶抑制剂。pUL89为病毒DNA包装中的HCMV末端酶复合物提供酶功能，并且是开发新型HCMV药物的有吸引力的靶标。但是，在我们最近表征的羟基吡啶酮羧酸（HPCA）达到7 r（1-（3-氯-4-氟苄基）-5-羟基-4）之前，尚不知道pUL89（pUL89-C）C端核酸内切酶活性的抑制剂。-oxo-1,4-二氢吡啶-3-羧酸；在我们之前的出版物中编号为10 k：Y. Wang，L. Mao，J. Kankanala，Z. Wang，R. J. Geraghty，J. Virol。2017年，91，e02152-16）。本文中，我们通过合成35个类似物，探讨了HPCA化学型的结构-活性关系（SAR），主要涉及N1位点。SAR研究与分子建模一起，确定了一种可能的药效基
• [EN] ANTIVIRAL COMPOUNDS<br/>[FR] COMPOSÉS ANTIVIRAUX
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014135495A1

  公开（公告）日：2014-09-12

  The present invention discloses compounds of Formula I: wherein the variables in Formula I are defined as described herein. Also disclosed are pharmaceutical compositions containing such compounds and methods for using the compounds of Formula I in the prevention or treatment of HCV infection.

  本发明公开了化合物的结构式I：其中结构式I中的变量如本文所述。还公开了含有这些化合物的药物组合物，以及使用结构式I中的化合物预防或治疗HCV感染的方法。
• [EN] THIAZOLOPYRIMIDINE P13K INHIBITOR COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS INHIBITEURS DE LA PI3K À BASE DE THIAZOLOPYRIMIDINE
  申请人：GENENTECH INC

  公开号：WO2009042607A1

  公开（公告）日：2009-04-02

  Compounds of Formulas (Ia and Ib), and including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting lipid kinases including PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formula Ia and Ib for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  化合物的公式（Ia和Ib），包括立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和其药用可接受的盐，可用于抑制包括PI3K在内的脂质激酶，并用于治疗由脂质激酶介导的癌症等疾病。公开了使用公式Ia和Ib的化合物进行体外、原位和体内诊断、预防或治疗哺乳动物细胞中的这种疾病或相关病理状况的方法。