2-甲氧基-5-(吗啉-4-磺酰基)-苯胺 | 56807-17-1

• 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-甲氧基-5-(吗啉-4-磺酰基)-苯胺
• 英文名称: 2-methoxy-5-(morpholinosulfonyl)aniline
• 英文别名: 2-Methoxy-5-(morpholine-4-sulfonyl)-phenylamine；2-methoxy-5-morpholin-4-ylsulfonylaniline
• CAS: 56807-17-1
• 化学式: C₁₁H₁₆N₂O₄S
• mdl: MFCD03147335
• 分子量: 272.325
• InChiKey: YIEVSJJAWVBFTE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  90.2
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2935009090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Methoxy-5-(morpholine-4-sulfonyl)-phenylamine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Methoxy-5-(morpholine-4-sulfonyl)-phenylamine
CAS number: 56807-17-1

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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.
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.
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.
Store in closed vessels.
Storage:

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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
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C11H16N2O4S
Molecular weight: 272.3

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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：

  2-甲氧基-5-(吗啉-4-磺酰基)-苯胺 、 2-(4-氧-3,4-二氢邻苯二甲秦)乙酸 在 1-丙基磷酸酐 、 N,N-二异丙基乙胺 作用下， 以 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以10%的产率得到N-(2-methoxy-5-(morpholinosulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
  参考文献：
  名称：

  使用具有二聚体结合模式的变构抑制剂靶向结核分枝杆菌的富马酸水合酶。

  摘要：

  随着结核病（TB）抗生素耐药菌株在全球范围内的日益流行，迫切需要新的靶标来开发具有新作用方式的治疗方法。富马酸水合酶（fumarase）是结核分枝杆菌（Mtb ）柠檬酸循环中的一个脆弱组成部分，是一个可以满足这种未满足需求的代谢目标。结核分枝杆菌延胡索酸酶靶向的一个关键挑战是它与人类同源物的相似性，具有相同的活性位点。先前在结合非保守变构位点的高通量筛选命中中发现了该选择性问题的潜在解决方案。在这项工作中，进行了结构-活性关系研究，并确定了先导系列的进一步结构生物学，提供了具有亚微摩尔抑制的衍生物。此外，针对Mtb的体外筛选确定了具有有效最低抑制浓度的化合物。

  DOI：

  10.1021/acs.jmedchem.9b01203
• 作为产物：
  描述：

  4-氯-3-硝基苯磺酰氯 在 tin(II) chloride dihdyrate 、 三乙胺 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 4.5h， 生成 2-甲氧基-5-(吗啉-4-磺酰基)-苯胺
  参考文献：
  名称：

  BET蛋白抑制性的改性的二氢喹喔啉酮类化合物和二氢吡啶并吡嗪酮类化合物

  摘要：

  本发明涉及BET蛋白抑制性的、特别是BRD4-抑制性的通式(I)的二氢喹喔啉酮类化合物和二氢吡啶并吡嗪酮类化合物， 其中A、X、R 1 、R 2 、R 3 、R 4 、R 5 、R 6 和n具有在通式(I)中给出的含义，涉及用于制备本发明化合物的中间体，涉及包含根据本发明的化合物的药物组合物及其在过度增生性疾病、特别是肿瘤疾病中的预防和治疗用途。本发明还涉及BET蛋白抑制剂在病毒感染中、在神经变性疾病中、在炎性疾病中、在动脉粥样硬化性疾病中和在雄性生育控制中的用途。

  公开号：

  CN105518001A

文献信息

• Benzene sulphonamides processes for producing the same and
  申请人：Science Union et Cie

  公开号：US04048313A1

  公开（公告）日：1977-09-13

  This application relates to benzenesulphonamides and more specifically to 1-acylamino 2- alcoxy or alcenyloxy 5-morpholinylsulfonyl benzenes and their salts with a mineral or organic acid. It also relates to processes for producing these compounds. The disclosed compounds are useful for stimulating gastric evacuation while inhibiting emisis and gastric secretion in warm-blooded animals.

  本申请涉及苯磺酰胺，更具体地涉及1-酰胺基-2-醇基或烯基醇基-5-吗啉基磺酰基苯及其与矿物酸或有机酸的盐。还涉及制备这些化合物的过程。所公开的化合物对于刺激温血动物的胃排空，同时抑制呕吐和胃分泌具有用途。
• MODIFIED BET-PROTEIN-INHIBITING DIHYDROQUINOXALINONES AND DIHYDROPYRIDOPYRAZINONES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160176867A1

  公开（公告）日：2016-06-23

  The present invention relates to BET protein-inhibitory, especially BRD4-inhibitory, dihydroquinoxalinones and dihydropyridopyrazinones of the general formula (I) in which A, X, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 and n are each as defined in the description, to intermediates for preparation of the inventive compounds, to pharmaceutical compositions comprising the inventive compounds, and to the prophylactic and therapeutic use thereof in the case of hyperproliferative disorders, especially in the case of neoplastic disorders. This invention further relates to the use of BET protein inhibitors in viral infections, in neurodegenerative disorders, in inflammation diseases, in atherosclerotic disorders and in male fertility control.

  本发明涉及一般式（I）的BET蛋白抑制剂，特别是BRD4抑制剂的二氢喹喔啉酮和二氢吡啶吡嗪酮，其中A、X、R1、R2、R3、R4、R5、R6和n在说明书中各自定义，以制备本发明化合物的中间体，包括本发明化合物的制药组合物，并在高增殖性疾病，特别是恶性肿瘤疾病的预防和治疗中的预防和治疗用途。本发明还涉及在病毒感染、神经退行性疾病、炎症疾病、动脉粥样硬化疾病和男性生育控制中使用BET蛋白抑制剂。
• [EN] CONDENSED PYRROLES AS NOVEL BROMODOMAIN INHIBITORS<br/>[FR] PYRROLES CONDENSÉS UTILISÉS EN TANT QUE NOUVEAUX INHIBITEURS DE BROMODOMAINES
  申请人：ALBERT LUDWIG UNIV FREIBURG

  公开号：WO2020127846A9

  公开（公告）日：2021-08-12
• 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines
  作者：Martin Hügle、Pierre Regenass、Robin Warstat、Mirjam Hau、Karin Schmidtkunz、Xavier Lucas、Daniel Wohlwend、Oliver Einsle、Manfred Jung、Bernhard Breit、Stefan Günther

  DOI：10.1021/acs.jmedchem.0c00478

  日期：2020.12.24

  Various malignant human diseases show disturbed signaling pathways due to increased activity of proteins within the epigenetic machinery. Recently, various novel inhibitors for epigenetic regulation have been introduced which promise a great therapeutic benefit. Inhibitors for the bromo- and extra-terminal domain (BET) family were of particular interest after inhibitors had shown a strong antiproliferative effect. More recently, the focus has increasingly shifted to bromodomains (BDs) outside the BET family. Based on previously developed inhibitors, we have optimized a small series of 4-acyl pyrroles, which we further analyzed by ITC, X-ray crystallography, selectivity studies, the NCI60 cell-panel, and GI₅₀ determinations for several cancer cell lines. The inhibitors address both, BET and BRD7/9 BDs, with very high affinity and show a strong antiproliferative effect on various cancer cell lines that could not be observed for BD family selective inhibitors. Furthermore, a synergistic effect on breast cancer (MCF-7) and melanoma (SK-MEL-5) was proven.
• MODIFIZIERTE BET-PROTEININHIBITORISCHE DIHYDROCHINOXALINONE UND DIHYDROPYRIDOPYRAZINONE
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：EP3019493B1

  公开（公告）日：2017-06-14