2-溴-N-叔丁基苯磺酰胺 | 138733-50-3

• 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: 2-溴-N-叔丁基苯磺酰胺
• 英文名称: N-(1,1-dimethylethyl)-2-bromobenzenesulfonamide
• 英文别名: 2-bromobenzene-tert-butylsulfonamide；2-bromo-N-(tert-butyl)benzenesulfonamide；N-t-butyl-o-bromobenzenesulfonamide；2-bromo-N-(1,1-dimethylethyl)benzenesulfonamide；N-(2-bromophenyl)-2-methylpropane-2-sulfonamide；N-tert-butyl-2-bromobenzenesulfonamide；2-bromo tert-butylbenzenesulfonamide；2-bromo-N-t-butyl-benzenesulfonamide；t-butyl-2-bromophenylsulfonamide；2-bromo-N-tert-butylbenzenesulfonamide
• CAS: 138733-50-3
• 化学式: C₁₀H₁₄BrNO₂S
• mdl: MFCD07710752
• 分子量: 292.197
• InChiKey: AMQGWGSNHQLIJT-UHFFFAOYSA-N

物化性质

• 沸点：
  364.5±44.0 °C(Predicted)
• 密度：
  1.419±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  54.6
• 氢给体数：
  1
• 氢受体数：
  3

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
2-Bromo-N-tert-butylbenzenesulfonamide
Product Name:
Synonyms: N-t-Butyl 2-bromobenzenesulfonamide

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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
P302+P352: IF ON SKIN: Wash with soap and water
P321: Specific treatment (see on this label)
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-Bromo-N-tert-butylbenzenesulfonamide
Ingredient name:
CAS number: 138733-50-3

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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: C10H14BrNO2S
Molecular weight: 292.2

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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, hydrogen bromide, 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：

  2-溴-N-叔丁基苯磺酰胺 在 四(三苯基膦)钯 、 四丁基醋酸铵 、 potassium carbonate 、 三氟乙酸 作用下， 以 甲醇 、 乙醇 、 水 、 甲苯 、 乙腈 为溶剂， 反应 3.0h， 生成 6-methyl-6,7-dihydro-5-thia-6-aza-dibenzo[a,c]cycloheptene-5,5-dioxide
  参考文献：
  名称：

  通过电化学环化合成结构多样的五、六和七元苯磺舒坦

  摘要：

  我们开发了一种无金属和无氧化剂的方法，通过电化学环化从芳基磺酰胺合成结构多样的苯并磺胺。根据芳基磺酰胺上的邻位取代基的变化，五元、六元和七元苯并磺胺以原子和资源经济的方式有效组装。该过程的通用性通过从 42 种带有不同电子效应和空间位阻的取代基的底物形成 5 到 7 元环状产物来证明。

  DOI：

  10.1021/acs.orglett.1c02128
• 作为产物：
  描述：

  2-溴苯磺酰氯 在 叔丁胺 作用下， 以 二氯甲烷 为溶剂， 以70%的产率得到2-溴-N-叔丁基苯磺酰胺
  参考文献：
  名称：

  Substituted pyrazolopyrimidines as angiotensin II antagonists

  摘要：

  公开了作为血管紧张素II拮抗剂有用的式（I）的新型取代嘧啶吡唑。

  公开号：

  US05250521A1

文献信息

• FLAP MODULATORS
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20150259357A1

  公开（公告）日：2015-09-17

  The present invention relates to compounds of Formula (I), or a form thereof, wherein ring A, R 1 , R 2 , R 3 , R 3 ′, L, W, and V are as defined herein, useful as FLAP modulators. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention

  本发明涉及式（I）的化合物，或其形式，其中环A，R1，R2，R3，R3'，L，W和V如本文所定义，可用作FLAP调节剂。该发明还涉及包含式（I）化合物的药物组合物。制备和使用式（I）化合物的方法也属于本发明的范围。
• Biphenylsulfonamide Endothelin Antagonists:  Structure−Activity Relationships of a Series of Mono- and Disubstituted Analogues and Pharmacology of the Orally Active Endothelin Antagonist 2‘-Amino-<i>N</i>- (3,4-dimethyl-5-isoxazolyl)-4‘-(2-methylpropyl)[1,1‘-biphenyl]-2-sulfonamide (BMS-187308)
  作者：Natesan Murugesan、Zhengxiang Gu、Philip D. Stein、Sharon Bisaha、Steve Spergel、Ravi Girotra、Ving G. Lee、John Lloyd、Raj N. Misra、Joan Schmidt、Arvind Mathur、Leslie Stratton、Yolanda F. Kelly、Eileen Bird、Tom Waldron、Eddie C.-K. Liu、Rongan Zhang、Helen Lee、Randy Serafino、Benoni Abboa-Offei、Parker Mathers、Mary Giancarli、Andrea Ann Seymour、Maria L. Webb、Suzanne Moreland、Joel C. Barrish、John T. Hunt

  DOI：10.1021/jm970872k

  日期：1998.12.1

  Substitution at the ortho position of N-(3,4-dimethyl-5-isoxazolyl) benzenesulfonamide led to the identification of the biphenylsulfonamides as a novel series of endothelin-A (ETA) selective antagonists. Appropriate substitutions on the pendant phenyl ring led to improved binding as well as functional activity. A hydrophobic group such as isobutyl or isopropoxyl was found to be optimal at the 4'-position

  N-（3,4-二甲基-5-异恶唑基）苯磺酰胺在邻位的取代导致将联苯磺酰胺鉴定为新型的内皮素-A（ETA）选择拮抗剂。苯环侧基上的适当取代导致改进的结合以及功能活性。发现疏水基团例如异丁基或异丙氧基在4'-位是最佳的。在2'-位引入氨基也导致改进的类似物。最佳的4'-异丁基取代基与2'-氨基官能团的结合提供了具有改善的ETA结合亲和力和功能活性的类似物（20，BMS-187308）。化合物20在抑制大鼠ET-1输注引起的升压作用方面也具有良好的口服活性。
• COMBINATION PRODUCT AND METHODS OF USE
  申请人：——

  公开号：US20010012845A1

  公开（公告）日：2001-08-09

  A pharmaceutical composition is disclosed which is comprised of an E-type prostaglandin ligand and a COX-2 selective inhibiting compound, in combination with a pharmaceutically acceptable carrier. Methods of treatment are also disclosed wherein an E-type prostaglandin ligand and a COX-2 selective inhibiting compound are adminstered in an amount that is effective to treat or prevent an E-type prostaglandin and/or COX-2 mediated disease or condition.

  披露了一种药物组合物，该组合物包含E型前列腺素配体和COX-2选择性抑制化合物，以及药用辅料。还披露了治疗方法，其中E型前列腺素配体和COX-2选择性抑制化合物以有效治疗或预防E型前列腺素和/或COX-2介导的疾病或状况的量进行给药。
• Substituted triazolinones, triazolinethiones, and triazolinimines as
  申请人：Merck & Co., Inc.

  公开号：US05411980A1

  公开（公告）日：1995-05-02

  There are disclosed new substituted triazolinone, triazolinethione, and triazolinimine compounds which are useful as angiotensin II antagonists. These compounds have the general formula: ##STR1## wherein G is R.sup.1 or ##STR2##

  已披露了新的取代三唑酮，三唑硫酮和三唑亚胺化合物，这些化合物可用作血管紧张素II拮抗剂。这些化合物具有一般式：##STR1## 其中G为R.sup.1或##STR2##
• DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS
  申请人：Blair Brooke

  公开号：US20110009409A1

  公开（公告）日：2011-01-13

  In one aspect, the invention relates to compounds having the formula: wherein: Ar, Z, R 3 , R 4 and R 5 are as defined in the specification, or a pharmaceutically acceptable salt thereof. These compounds have AT 1 receptor antagonist activity and neprilysin inhibition activity. In another aspect, the invention relates to pharmaceutical compositions comprising such compounds; methods of using such compounds; and process and intermediates for preparing such compounds.

  在一个方面，该发明涉及具有以下结构式的化合物： 其中：Ar、Z、R3、R4和R5如规范中定义，或其药学上可接受的盐。这些化合物具有AT1受体拮抗活性和神经氨酸酶抑制活性。在另一个方面，该发明涉及包含这些化合物的药物组合物；使用这些化合物的方法；以及制备这些化合物的过程和中间体。