N-异丙基-4-硼苯磺酰胺 | 850589-31-0

• 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-异丙基-4-硼苯磺酰胺
• 中文别名: 4-(N-异丙基磺酰基)苯硼酸；4-(异丙基磺酰胺基)苯硼酸
• 英文名称: (4-(N-isopropylsulfamoyl)phenyl)boronic acid
• 英文别名: [4-(propan-2-ylsulfamoyl)phenyl]boronic acid
• CAS: 850589-31-0
• 化学式: C₉H₁₄BNO₄S
• mdl: MFCD07363752
• 分子量: 243.091
• InChiKey: PMNOLRUYDNBEFQ-UHFFFAOYSA-N

物化性质

• 熔点：
  136-140

计算性质

• 辛醇/水分配系数(LogP)：
  1.28
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 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
• 海关编码：
  2935009090
• 危险性防范说明：
  P210,P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P332+P313,P337+P313,P362,P370+P378,P403+P233,P403+P235,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
N-Isopropyl 4-boronobenzenesulfonamide
Product Name:
Synonyms: 4-(N-Isopropylsulfamoyl)phenylboronic 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-Isopropyl 4-boronobenzenesulfonamide
Ingredient name:
CAS number: 850589-31-0

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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: C9H14BNO4S
Molecular weight: 243.1

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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-异丙基-4-硼苯磺酰胺 、 2-(5-bromo-8-methoxy-1,6-naphthyridin-7-yl)-5-(4-fluorobenzyl)-1,3,4-oxadiazole 在 bis-triphenylphosphine-palladium(II) chloride 、 sodium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  1,3,4-Oxadiazole substituted naphthyridines as HIV-1 integrase inhibitors. Part 2: SAR of the C5 position

  摘要：

  The use of a 1,3,4-oxadiazole in combination with an 8-hydroxy-1,6-naphthyridine ring system has been shown to deliver potent enzyme and antiviral activity through inhibition of viral DNA integration. This report presents a detailed structure-activity investigation of the C5 position resulting in low nM potency for several analogs with an excellent therapeutic index. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.089

文献信息

• SUBSTITUTED NAPHTHYLACETIC ACIDS
  申请人：Hoffmann-La Roche Inc.

  公开号：US20130225588A1

  公开（公告）日：2013-08-29

  The invention is concerned with the compounds of formula (I): and pharmaceutically acceptable salts thereof, wherein R 1 , R 2 , R 3 and X are defined in the detailed description and claims. In addition, the present invention relates to methods of manufacturing and using the compounds of formula I as well as pharmaceutical compositions containing such compounds. The compounds of formula I are antagonists or partial agonists at the CRTH2 receptor and may be useful in treating diseases and disorders associated with that receptor such as asthma.

  这项发明涉及式(I)的化合物： 及其药学上可接受的盐，其中R 1 ，R 2 ，R 3 和X在详细说明和权利要求中有定义。此外，本发明涉及制造和使用式I的化合物的方法，以及含有这种化合物的药物组合物。式I的化合物是CRTH2受体的拮抗剂或部分激动剂，可能在治疗与该受体相关的疾病和紊乱方面有用，如哮喘。
• Tetrahydroimidazo[1,5-d][1,4]oxazepine compound
  申请人：Eisai R&D Management Co., Ltd.

  公开号：US20160052937A1

  公开（公告）日：2016-02-25

  A compound represented by formula (I): wherein R is a methyl group or the like, R 1 is a fluorine atom or the like, R 2 is a hydrogen atom or a fluorine atom, R 3 is a hydrogen atom, R 4 is an ethyl group or the like, or a pharmaceutically acceptable salt thereof.

  由以下式（I）表示的化合物：其中R是甲基基团或类似物，R1是氟原子或类似物，R2是氢原子或氟原子，R3是氢原子，R4是乙基基团或类似物，或其药学上可接受的盐。
• UNC1062, a new and potent Mer inhibitor
  作者：Jing Liu、Weihe Zhang、Michael A. Stashko、Deborah DeRyckere、Christopher T. Cummings、Debra Hunter、Chao Yang、Chatura N. Jayakody、Nancy Cheng、Catherine Simpson、Jacqueline Norris-Drouin、Susan Sather、Dmitri Kireev、William P. Janzen、H. Shelton Earp、Douglas K. Graham、Stephen V. Frye、Xiaodong Wang

  DOI：10.1016/j.ejmech.2013.03.035

  日期：2013.7

  Abnormal activation of Mer kinase has been implicated in the oncogenesis of many human cancers including acute lymphoblastic and myeloid leukemia, non-small cell lung cancer, and glioblastoma. We have discovered a new family of small molecule Mer inhibitors, pyrazolopyrimidine sulfonamides, that potently inhibit the kinase activity of Mer. Importantly, these compounds do not demonstrate significant

  Mer 激酶的异常激活与许多人类癌症的发生有关，包括急性淋巴细胞白血病和髓性白血病、非小细胞肺癌和胶质母细胞瘤。我们发现了一个新的小分子 Mer 抑制剂家族，吡唑并嘧啶磺酰胺，可有效抑制 Mer 的激酶活性。重要的是，这些化合物在 PatchXpress 测定中并未表现出显着的 hERG 活性。通过结构-活性关系研究， 35 ( UNC1062 ) 被鉴定为有效的 (IC 50 = 1.1 nM) 和选择性 Mer 抑制剂。当应用于活肿瘤细胞时， UNC1062抑制软琼脂中的 Mer 磷酸化和集落形成。鉴于 Mer 作为治疗靶点的潜力， UNC1062是进一步药物开发的有希望的候选者。
• BICYCLIC COMPOUNDS AND USE AS ANTIDIABETICS
  申请人：Fang Jing

  公开号：US20100029650A1

  公开（公告）日：2010-02-04

  The present invention relates to novel compounds that are useful in the treatment of metabolic disorders, particularly type II diabetes mellitus and related disorders, and also to the methods for the making and use of such compounds.

  本发明涉及一种新型化合物，其在代谢性疾病的治疗中具有用途，特别是在II型糖尿病及相关疾病的治疗中，并且还涉及制备和使用这种化合物的方法。
• Bicyclic compounds and use as antidiabetics
  申请人：GlaxoSmithKline LLC

  公开号：US08101634B2

  公开（公告）日：2012-01-24

  The present invention relates to novel compounds that are useful in the treatment of metabolic disorders, particularly type II diabetes mellitus and related disorders, and also to the methods for the making and use of such compounds.

  本发明涉及一种新型化合物，可用于治疗代谢性疾病，特别是II型糖尿病及相关疾病，并且还涉及制备和使用这种化合物的方法。