((4-溴-3-甲基苯基)羰基)吗啉 | 149105-06-6

• 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-溴-3-甲基苯基)羰基)吗啉
• 英文名称: (4-bromo-3-methylphenyl)(morpholino)methanone
• 英文别名: (4-bromo-3-methyl-phenyl)-morpholin-4-yl-methanone；((4-Bromo-3-methylphenyl)carbonyl)morpholine；(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
• CAS: 149105-06-6
• 化学式: C₁₂H₁₄BrNO₂
• 分子量: 284.153
• InChiKey: SGINYRFXUUMFLE-UHFFFAOYSA-N

物化性质

• 沸点：
  424.5±45.0 °C(Predicted)
• 密度：
  1.434±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: ((4-Bromo-3-methylphenyl)carbonyl)morpholine
Synonyms: (4-Bromo-3-methylphenyl)(morpholino)methanone

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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-Bromo-3-methylphenyl)carbonyl)morpholine
CAS number: 149105-06-6

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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: C12H14BrNO2
Molecular weight: 284.1

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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, hydrogen bromide.

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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-苯基吡咯烷 、 ((4-溴-3-甲基苯基)羰基)吗啉 在 环戊基甲醚 、 methanesulfonato(2-bis(3,5-di(trifluoromethyl)phenylphosphino)-3,6-dimethoxy-2',6'-bis(dimethylamino)-1,1'-biphenyl)(2'-methylamino-1,1'-biphenyl-2-yl)palladium(II) 、 sodium t-butanolate 作用下， 反应 6.0h， 以55%的产率得到(3-methyl-4-(2-phenylpyrrolidin-1-yl)phenyl)(morpholino)methanone
  参考文献：
  名称：

  钯催化α支化仲胺的芳构化新配体的设计

  摘要：

  在Pd催化的CN交叉偶联反应中，α支链的仲胺是困难的偶联伙伴，所需的产物通常产率较低。为了提供一种获取N-芳基α-支化叔胺的可靠方法，已设计出新的催化剂来抑制使用这些胺亲核试剂时经常遇到的不良副反应。这些进展使大量空间受限的胺芳基化，突出了合理配体设计在促进具有挑战性的Pd催化的交叉偶联反应中的重要性。

  DOI：

  10.1002/anie.201502626
• 作为产物：
  描述：

  吗啉 、 3-甲基-4-溴苯甲酸 在 potassium carbonate 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 ((4-溴-3-甲基苯基)羰基)吗啉
  参考文献：
  名称：

  [EN] SUBSTITUTED TRIAZOLOPYRIDINES
  [FR] TRIAZOLOPYRIDINES SUBSTITUÉES

  摘要：

  本发明涉及通式（I）所示的取代三唑吡啶化合物，其中R1、R2、R3、R4和R5如描述和权利要求中所示，以及制备所述化合物的方法，包括含有所述化合物的药物组合物和组合物，用于制造用于治疗或预防肿瘤和增殖性疾病等疾病的药物组合物的所述化合物的用途，以及在制备所述化合物中有用的中间化合物。

  公开号：

  WO2012160029A1

文献信息

• Pd-Catalyzed Cross-Coupling of Hindered, Electron-Deficient Anilines with Bulky (Hetero)aryl Halides Using Biaryl Phosphorinane Ligands
  作者：Alison M. Wilders、Jeremy Henle、Michael C. Haibach、Rafal Swiatowiec、Jeffrey Bien、Rodger F. Henry、Shardrack O. Asare、Amanda L. Wall、Shashank Shekhar

  DOI：10.1021/acscatal.0c04280

  日期：2020.12.18

  ligands for Pd-catalyzed coupling of hindered, electron-deficient anilines with hindered (hetero)aryl halides, a challenging class of C–N cross-coupling reaction with few precedents. Broad substrate scope and functional group tolerance were observed under the reaction conditions. Computational studies suggest that ligands containing phenyl substituents provide greater activity through more favorable

  由联芳基伯膦加成反式，反式衍生的联芳基膦烷配体-二亚苄基丙酮（AlisonPhos和AliPhos）形成受阻电子缺陷苯胺与受阻（杂）芳基卤化物的钯催化偶联的高活性配体，这是一类具有挑战性的C-N交叉偶联反应，几乎没有先例。在反应条件下观察到较宽的底物范围和官能团耐受性。计算研究表明，与烷基取代的膦亚胺相比，含苯基取代基的配体通过更有利的苯胺键合在催化循环中提供更大的活性。在1,1,1,1,3,3,3-六氟异丙醇（HFIP）中，通过将伯联芳基膦在1,1,1,3,3,3-六氟异丙醇（HFIP）中的磷-迈克尔加成反应，合成联芳基膦酸酯的一般和高产程序还描述了相对温和的条件（23–110°C）。
• PYRIMIDINE DERIVATIVES AS PI3K INHIBITOR AND USE THEREOF
  申请人：Shimma Nobuo

  公开号：US20100069629A1

  公开（公告）日：2010-03-18

  A drug is provided that is useful as a preventive or therapeutic for cancer as a result of having superior PI3K inhibitory effects as well as superior stability in the body and water-solubility. A compound, or pharmaceutically acceptable salt thereof, represented by formula (I): [wherein, X represents a single bond, etc.; Y represents a single bond, etc. (provided that X and Y are not simultaneously single bonds); Z represents a hydrogen atom, etc.; m represents an integer of 1 or 2; and R 1 represents a cyclic substituent].

  提供了一种药物，由于具有优越的PI3K抑制作用以及在体内具有优越的稳定性和水溶性，因此可用作预防或治疗癌症。化合物或其药学上可接受的盐的表示式（I）：[其中，X表示单键等；Y表示单键等（前提是X和Y不同时为单键）；Z表示氢原子等；m表示1或2的整数；R1表示环状取代基]。
• Benzanilide derivatives
  申请人：Glaxo Group Limited

  公开号：US05356893A1

  公开（公告）日：1994-10-18

  The invention provides compounds of formula (I): ##STR1## or a physiologically acceptable salt or solvate thereof wherein R.sup.1 represents a halogen or hydrogen atom or a C.sub.1-6 alkyl or C.sub.1-6 alkoxy group; R.sup.2 represents a phenyl group optionally substituted by one or two substituents; R.sup.3 represents the group ##STR2## R.sup.4 and R.sup.5, which may be the same or different, each independently represent a hydrogen atom or a halogen atom, or a group selected from hydroxy, C.sub.1-6 alkoxy or C.sub.1-6 alkyl. The compounds may be used in the treatment or prophylaxis of depression and other CNS disorders.

  本发明提供了式(I)的化合物：##STR1##或其生理上可接受的盐或溶剂合物，其中R.sup.1代表卤素或氢原子或C.sub.1-6烷基或C.sub.1-6烷氧基；R.sup.2代表苯基，该苯基可以选择性地被一个或两个取代基取代；R.sup.3代表基团##STR2##R.sup.4和R.sup.5可以相同也可以不同，分别独立地代表氢原子或卤素原子，或者是从羟基，C.sub.1-6烷氧基或C.sub.1-6烷基中选择的基团。这些化合物可以用于治疗或预防抑郁症和其他中枢神经系统疾病。
• Compounds
  申请人：Jensen Jenmalm Annika

  公开号：US20080039450A1

  公开（公告）日：2008-02-14

  The present invention relates to compounds of the general formula I wherein X, Y, Z, A, Ar, R 1 , R 2 , R 3 , and R 4 are as defined herein, which compounds are inhibitors of MNK2 and MNK1. The invention also relates to the use of the compounds in therapy, pharmaceutical compositions comprising the compounds, and the use of the compounds for the preparation of a medicament for the prophylaxis and treatment of disorders related to undesired activity of MNK1 and/or MNK2 kinases.

  本发明涉及通式I的化合物，其中X、Y、Z、A、Ar、R1、R2、R3和R4的定义如本文所述，这些化合物是MNK2和MNK1的抑制剂。本发明还涉及在治疗中使用这些化合物，包括含有这些化合物的制药组合物，以及利用这些化合物制备预防和治疗与MNK1和/或MNK2激酶不良活性相关的疾病的药物。
• Pyrimidine derivatives as PI3K inhibitor and use thereof
  申请人：Chugai Seiyaku Kabushiki Kaisha

  公开号：US08022205B2

  公开（公告）日：2011-09-20

  A drug is provided that is useful as a preventive or therapeutic for cancer as a result of having superior PI3K inhibitory effects as well as superior stability in the body and water-solubility. A compound, or pharmaceutically acceptable salt thereof, represented by formula (I): [wherein, X represents a single bond, etc.; Y represents a single bond, etc. (provided that X and Y are not simultaneously single bonds); Z represents a hydrogen atom, etc.; m represents an integer of 1 or 2; and R1 represents a cyclic substituent].

  提供一种药物，由于具有卓越的PI3K抑制作用以及在体内具有卓越的稳定性和水溶性，因此可用作预防或治疗癌症。该化合物或其药学上可接受的盐的化学式为（I）：[其中，X表示单键等；Y表示单键等（前提是X和Y不同时为单键）；Z表示氢原子等；m表示1或2的整数；R1表示环状取代基]。