4-(5-溴-2-甲氧基苯基磺酰)吗啉 | 325809-68-5

• 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: 4-(5-溴-2-甲氧基苯基磺酰)吗啉
• 英文名称: 4-((5-bromo-2-methoxyphenyl)sulfonyl)morpholine
• 英文别名: 4-(5-bromo-2-methoxyphenyl)sulfonylmorpholine
• CAS: 325809-68-5
• 化学式: C₁₁H₁₄BrNO₄S
• mdl: MFCD02043681
• 分子量: 336.206
• InChiKey: VTEGRVPWQCKYTN-UHFFFAOYSA-N

物化性质

• 熔点：
  151-155
• 沸点：
  468.2±55.0 °C(Predicted)
• 密度：
  1.556±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 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：
  64.2
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P362,P403+P233,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(5-Bromo-2-methoxyphenylsulfonyl)morpholine
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: 4-(5-Bromo-2-methoxyphenylsulfonyl)morpholine
CAS number: 325809-68-5

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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: C11H14BrNO4S
Molecular weight: 336.2

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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：

  4-(5-溴-2-甲氧基苯基磺酰)吗啉 在 甲醇 、 potassium phosphate 、 methanesulfonato(2-dicyclohexylphosphine-3,6-dimethoxyl-2’,4’,6’-triisopropyl-1,1’-biphenyl)(2’-amino-1,1’-biphenyl-2-yl)palladium(II) 、 四丁基氟化铵 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 42.0h， 生成 (E)-3-(4-methoxy-3-(morpholinosulfonyl)phenyl)allyl 10H-phenothiazine-10-carboxylate
  参考文献：
  名称：

  氢化铜催化对映选择性烯烃氢甲基化

  摘要：

  将甲基对映选择性安装到小分子上可以导致其生物学特性的显着改变。虽然烯烃加氢烷基化是引入烷基取代基的一种有吸引力的方法，但不对称加氢甲基化方案常常因高反应性甲基化试剂的不相容性和缺乏普遍适用性而受到阻碍。在此，我们报道了一种由 CuH 催化实现的不对称烯烃氢甲基化方案。该方法利用甲苯磺酸甲酯作为与还原性含碱反应环境相容的甲基源，同时催化量的碘离子将甲苯磺酸甲酯原位转化为活性反应物碘甲烷，以促进加氢甲基化。该方法可耐受多种官能团、杂环和药学相关框架。密度泛函理论研究表明，立体选择性加氢后，甲基化步骤是立体保留的，通过碘甲烷的S N 2 型氧化加成机制进行，然后进行还原消除。

  DOI：

  10.1021/jacs.2c07489

文献信息

• An Improved System for the Aqueous Lipshutz-Negishi Cross-Coupling of Alkyl Halides with Aryl Electrophiles
  作者：Vasudev R. Bhonde、Brian T. O'Neill、Stephen L. Buchwald

  DOI：10.1002/anie.201509341

  日期：2016.1.26

  development of a palladacyclic precatalyst supported by a new biaryl(dialkyl)phosphine ligand (VPhos) in combination with octanoic acid/sodium octanoate as a simple and effective surfactant system provided an improved catalyst system for the rapid construction of a broad spectrum of alkylated scaffolds from alkyl zinc reagents generated in situ.

  由新的联芳基（二烷基）膦配体（VPhos）结合辛酸/辛酸钠作为简单有效的表面活性剂体系开发的钯环预催化剂的开发提供了一种改进的催化剂体系，可用于快速构建广谱的烷基化支架由烷基锌试剂原位生成。
• Dihydro-Benzo-Oxazine and Dihydro-Pyrido-Oxazine Derivatives
  申请人：Novartis AG

  公开号：US20130165436A1

  公开（公告）日：2013-06-27

  The invention relates to dihydro-benzo-oxazine and dihydro-pyrido-oxazine compounds of the formula (I) and/or pharmaceutically acceptable salts and/or solvates thereof, wherein Y, V, W, U, Q, R 1 , R 5 , R 7 and R 30 are as defined in the description. Such compounds are suitable for the treatment of a disorder or disease which is mediated by the activity of the PI3K enzymes.

  该发明涉及式(I)的二氢苯并噁嗪和二氢吡啶噁嗪化合物，以及其药学上可接受的盐和/或溶剂化合物，其中Y、V、W、U、Q、R1、R5、R7和R30如描述中所定义。这些化合物适用于治疗由PI3K酶活性介导的疾病或疾病。
• Enantioselective and Regiodivergent Synthesis of Propargyl‐ and Allenylsilanes through Catalytic Propargylic C−H Deprotonation
  作者：Jin Zhu、Hengye Xiang、Hai Chang、James C. Corcoran、Ruiqi Ding、Yue Xia、Peng Liu、Yi‐Ming Wang

  DOI：10.1002/anie.202318040

  日期：2024.4.15

  mediated by an η3-propargyl/allenyl Ir complex. Under reagent-controlled protocols, propargylsilanes resulting from C(sp3)−H functionalization, as well the regioisomeric, synthetically versatile allenylsilanes, could be obtained with excellent levels of enantioselectivity and good to excellent control of propargyl/allenyl selectivity.

  我们报道了由 η 3 -炔丙基/丙二烯基 Ir 配合物介导的高度对映选择性的分子间炔丙基 C−H 硅烷化。在试剂控制方案下，由 C(sp 3 )−H 官能化产生的炔丙基硅烷，以及区域异构的、合成通用的丙二烯基硅烷，可以获得具有优异水平的对映选择性和对炔丙基/丙二烯基选择性的良好至优异的控制。
• 2,3-Dihydro-benzo[1,4]oxazine derivatives and related compounds as phosphoinositide-3 kinase (PI3K) inhibitors for the treatment of e.g. rheumatoid arthritis
  申请人：Novartis AG

  公开号：EP2794600B1

  公开（公告）日：2017-12-06
• US9539260B2
  申请人：——

  公开号：US9539260B2

  公开（公告）日：2017-01-10