2-氟-4-(n-吗啉基)苯甲醛 | 554448-63-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 中文名称: 2-氟-4-(n-吗啉基)苯甲醛
• 中文别名: 2-氟-4-(吗啉基)苯甲醛；2-氟-4-吗啉基-4-苯甲醛
• 英文名称: tert-butyl hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
• 英文别名: 2-fluoro-4-(morpholin-4-yl)benzaldehyde；2-fluoro-4-(4-morpholinyl)benzaldehyde；2-fluoro-4-morpholinobenzaldehyde；2-Fluoro-4-morpholin-4-ylbenzaldehyde
• CAS: 554448-63-4
• 化学式: C₁₁H₁₂FNO₂
• mdl: MFCD06656556
• 分子量: 209.22
• InChiKey: UEKCASSBRLOEDR-UHFFFAOYSA-N

物化性质

• 沸点：
  375.6±42.0 °C(Predicted)
• 密度：
  1.240

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  温度：2-8°C，惰性气体氛围

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Fluoro-4-(n-morpholino)-benzaldehyde
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-Fluoro-4-(n-morpholino)-benzaldehyde
CAS number: 554448-63-4

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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: C11H12FNO2
Molecular weight: 209.2

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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 fluoride.

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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-氟-4-(n-吗啉基)苯甲醛 在 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 18.5h， 生成 4-(3-fluoro-4-(piperazin-1-ylmethyl)phenyl)morpholine
  参考文献：
  名称：

  [EN] CARBAMATE COMPOUNDS AND OF MAKING AND USING SAME
  [FR] COMPOSÉS DE CARBAMATE ET LEUR PRÉPARATION ET UTILISATION

  摘要：

  本公开提供了可能是MAGL和/或ABHD6的调节剂的化合物和组合物，以及它们作为药用剂的用途，它们的制备过程，以及包括所公开化合物作为至少一种活性剂的药物组合物。该公开还提供了一种治疗有需要的患者的方法，其中患者患有疼痛、实体肿瘤癌和/或肥胖等症状，包括给予公开的化合物或组合物。

  公开号：

  WO2013103973A1
• 作为产物：
  描述：

  2-氟-4-溴苯甲酸甲酯 在 sodium tetrahydroborate 、 palladium diacetate 、 caesium carbonate 、 戴斯-马丁氧化剂 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 反应 34.0h， 生成 2-氟-4-(n-吗啉基)苯甲醛
  参考文献：
  名称：

  COMPOUNDS AND METHOD OF USE

  摘要：

  本公开涉及具有诱导铁死亡活性的化合物，一种使用这些化合物治疗癌症患者的方法，以及与第二种治疗药物的联合治疗。

  公开号：

  US20190263802A1

文献信息

• [EN] CARBAMATE COMPOUNDS AND OF MAKING AND USING SAME<br/>[FR] COMPOSÉS CARBAMATES ET LEUR PROCÉDÉ DE FABRICATION ET D'UTILISATION
  申请人：ABIDE THERAPEUTICS

  公开号：WO2013142307A1

  公开（公告）日：2013-09-26

  Provided herein are carbamate compounds which may be useful in the treatment of, for example, pain, solid tumors and/or obesity.

  本文提供的是可能在治疗疼痛、实体肿瘤和/或肥胖等方面有用的氨基甲酸酯化合物。
• 2,5-Diketopiperazines as Potent, Selective, and Orally Bioavailable Oxytocin Antagonists. 3. Synthesis, Pharmacokinetics, and in Vivo Potency
  作者：Alan D. Borthwick、Dave E. Davies、Anne M. Exall、Richard J. D. Hatley、Jennifer A. Hughes、Wendy R. Irving、David G. Livermore、Steve L. Sollis、Fabrizio Nerozzi、Klara L. Valko、Michael J. Allen、Marion Perren、Shalia S. Shabbir、Patrick M. Woollard、Mark A. Price

  DOI：10.1021/jm060073e

  日期：2006.7.1

  A short, efficient, and highly stereoselective synthesis of a series of (3R,6R,7R)-2,5-diketopiperazine oxytocin antagonists and their pharmacokinetics in rat and dog is described. Prediction of the estimated human oral absorption (EHOA) using measured lipophilicity (CHI log D) and calculated size (cMR) has allowed us to rank various 2,5-diketopiperazine templates and enabled us to focus effort on

  描述了一系列（3R，6R，7R）-2,5-二酮哌嗪催产素拮抗剂的短而有效且高度立体选择性的合成及其在大鼠和狗中的药代动力学。使用测得的亲脂性（CHI log D）和计算的大小（cMR）来预测估计的人类口服吸收（EHOA），使我们能够对各种2,5-二酮哌嗪模板进行排名，并使我们能够将精力集中在那些模板上的机会最大。人类的生物利用度高。这迅速导致2'，4'-二氟苯基-二甲基酰胺25和苯并呋喃4在大鼠和狗中具有高水平的效力（pK（i））和良好的生物利用度。体内二甲酰胺25的效力比4强（> 20倍），并且对血管加压素受体的选择性很高，hV1a / hV1b大于10,000，hV2大约为500。
• [EN] PYRROLO-PYRROLE CARBAMATE AND RELATED ORGANIC COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND MEDICAL USES THEREOF<br/>[FR] COMPOSÉS DE PYRROLO-PYRROLE CARBAMATE ET COMPOSÉS ORGANIQUES ASSOCIÉS, COMPOSITIONS PHARMACEUTIQUES ET LEURS UTILISATIONS MÉDICALES
  申请人：ABIDE THERAPEUTICS INC

  公开号：WO2015003002A1

  公开（公告）日：2015-01-08

  The invention provides pyrrolo-pyrrole carbamate and related organic compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat medical disorders, e.g., solid tumor cancer, obesity, Down's syndrome, Alzheimer's disease, or pain, in a patient. The octahydropyrrolo pyrrole carbamates could be derived from hexafluoroisopropanol, Ν,Ν-disuccinimide and such. The activity of carbamates in MAGL, FAAH, and ABHD6 assays are also described.

  这项发明提供了吡咯-吡咯氨基甲酸酯及相关有机化合物，含有这些化合物的组合物，医疗工具包，以及使用这些化合物和组合物治疗患者的方法，例如固体肿瘤癌症、肥胖症、唐氏综合征、阿尔茨海默病或疼痛。八氢吡咯-吡咯氨基甲酸酯可以由六氟异丙醇、Ν,Ν-二琥珀酰亚胺等物质衍生而来。此外还描述了氨基甲酸酯在MAGL、FAAH和ABHD6测定中的活性。
• [EN] MITOGEN ACTIVATED PROTEIN KINASE-ACTIVATED PROTEIN KINASE-2 INHIBITING COMPOUNDS<br/>[FR] COMPOSES INHIBANT LA PROTEINE KINASE-2 ACTIVEE PAR LA PROTEINE KINASE ACTIVEE PAR DES AGENTS MITOGENES
  申请人：PHARMACIA CORP

  公开号：WO2004058762A1

  公开（公告）日：2004-07-15

  Compounds are described which inhibit mitogen activated protein kinase-activated protein kinase-2 (MK-2). Methods of using such compounds for the inhibition of MK-2, and for the prevention or treatment of a disease or disorder that is mediated by TNFα, are described, where the method involves administering to the subject an MK-2 inhibiting compound of the present invention. Therapeutic compositions, pharmaceutical compositions and kits which contain the present MK-2 inhibiting compounds are also described.

  本文描述了抑制有丝分裂原活化蛋白激酶激活蛋白激酶2（MK-2）的化合物。描述了使用这些化合物来抑制MK-2，以及预防或治疗由TNFα介导的疾病或障碍的方法，其中该方法涉及向受试者施用本发明的MK-2抑制剂化合物。还描述了包含本MK-2抑制剂化合物的治疗组合物、药物组合物和试剂盒。
• [EN] SUBSTITUTED DIKETOPIPERAZINES FOR THE TREATMENT OF BENIGN PROSTATIC HYPERPLASIA<br/>[FR] DICETOPIPERAZINES POUR LE TRAITEMENT DE L'HYPERPLASIE BENIGNE DE LA PROSTATE
  申请人：GLAXO GROUP LTD

  公开号：WO2005000311A1

  公开（公告）日：2005-01-06

  A method of treating or preventing benign prostatic hyperplasia which comprises administering to a mammal in need thereof of an effective amount of a compound of Formula (I) where R1, R2, R3 and R4 are defined as provided in claim 1.

  一种治疗或预防良性前列腺增生的方法，包括向需要治疗的哺乳动物施用化合物(I)的有效量，其中R1、R2、R3和R4的定义如权利要求书1所述。