ethyl 3-(2-fluorophenyl)-2-methyl-3-oxopropanoate | 1259513-44-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl 3-(2-fluorophenyl)-2-methyl-3-oxopropanoate
• CAS: 1259513-44-4
• 化学式: C₁₂H₁₃FO₃
• 分子量: 224.232
• InChiKey: AMUKEHZXVTZDIW-UHFFFAOYSA-N

物化性质

• 沸点：
  281.2±15.0 °C(Predicted)
• 密度：
  1.149±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 3-(2-fluorophenyl)-2-methyl-3-oxopropanoate 在 N-溴代丁二酰亚胺(NBS) 、 trans-decalin 、 三氟乙酸 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  [EN] KV1.3 INHIBITORS AND THEIR MEDICAL APPLICATION
  [FR] INHIBITEURS KV1.3 ET APPLICATION MÉDICALE CORRESPONDANTE

  摘要：

  本发明涉及一般式（III）的化合物或其盐、溶剂合物或前药，以及涉及它们的医药用途，其中（III）A1选自由N和C-R8组成的群；A2选自由N和C-R3组成的群；A3选自由N和C-R9组成的群；A4、A5和A6独立地选自由N和C-R1组成的群；R1选自由氢、（C1-C3）烷基、卤素、（C1-C3）烷氧基和（C1-C3）卤代烷基组成的群；R2选自由氢、卤素和（C1-C3）烷基组成的群；R3选自由氢、（C1-C3）烷基、NR4R5、（C1-C3）烷基-NR4R5和氰基；其中R4和R5独立地选自由氢、（C3-C5）环烷基、（C3-C5）杂环烷基、（C1-C3）烷基，或R4和R5与它们连接的氮原子一起形成一个5至7成员的杂环，该杂环可选地包括除前述氮原子外，另外选自O和NR6的杂原子团，其中R6选自由氢、甲基、乙酰基和甲酰基；Y选自由O和S组成的群；R7选自由氢和（C1-C3）烷基；R8选自由（C1-C4）烷基、（C3-C5）环烷基和（C3-C5）杂环烷基组成的群；R9选自由氢、（C1-C3）烷基、（C1-C3）烷氧基，以及生产这种化合物的方法。

  公开号：

  WO2016146575A1
• 作为产物：
  描述：

  (2-氟苯甲酰)乙酸乙酯 、 碘甲烷 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.5h， 生成 ethyl 3-(2-fluorophenyl)-2-methyl-3-oxopropanoate
  参考文献：
  名称：

  [EN] HETEROCYCLIC COMPOUNDS AND THEIR USES AS INHIBITORS OF PI3 K ACTIVITY
  [FR] COMPOSÉS HÉTÉROCYCLIQUES ET LEURS UTILISATIONS

  摘要：

  公开号：

  WO2010151737A3

文献信息

• [EN] KV1.3 INHIBITORS AND THEIR MEDICAL APPLICATION<br/>[FR] INHIBITEURS DE KV1.3 ET LEUR APPLICATION MÉDICALE
  申请人：4SC DISCOVERY GMBH

  公开号：WO2016146583A1

  公开（公告）日：2016-09-22

  The present invention relates to a compound of the general formula (II) or a salt or solvate thereof, as well as medical uses involving them, wherein A1 is selected from the group consisting of N and C-R8; A2 is selected from the group consisting of N and C-R3, A3 is selected from the group consisting of N and C-R9; A4 and A5 and A6 are independently selected from the group consisting of N and C-R1; R1 is selected from the group consisting of hydrogen, (C1-C3)alkyl, halogen, (C1-C3)alkoxy, and (C1-C3)haloalkyl; R2 is selected from the group consisting of hydrogen, halogen, and (C1-C3)alkyl; R3 is selected from the group consisting of hydrogen, (C1-C3)alkyl, NR4R5, (C1-C3)alkyl- NR4R5, and cyano, wherein R4 and R5 are independently selected from the group consisting of hydrogen, (C3-C5)cycloalkyl, (C3-C5)heterocycloalkyl and (C1-C3)alkyl, or R4 and R5 together with the nitrogen atom to which they are attached form a 5- to 7-membered heterocyclic ring optionally comprising in addition to the aforementioned nitrogen atom a further heteroatom group selected from the group consisting of O and NR6, wherein R6 is selected from the group consisting of hydrogen, methyl, acetyl and formyl; Y is selected from the group consisting of O and S; R8 is selected from the group consisting of (C1-C4)alkyl, (C3-C5)cycloalkyl and (C3-C5)heterocycloalkyl; and R9 is selected from the group consisting of hydrogen, (C1-C3)alkyl and (C1-C3)alkoxy; wherein certain particular compounds are excluded py proviso, and methods for producing such compounds.

  本发明涉及一般式（II）的化合物或其盐或溶剂络合物，以及涉及它们的医药用途，其中A1从N和C-R8组成的组中选择；A2从N和C-R3组成的组中选择，A3从N和C-R9组成的组中选择；A4、A5和A6独立地从N和C-R1组成的组中选择；R1从氢、（C1-C3）烷基、卤素、（C1-C3）烷氧基和（C1-C3）卤代烷基组成的组中选择；R2从氢、卤素和（C1-C3）烷基组成的组中选择；R3从氢、（C1-C3）烷基、NR4R5、（C1-C3）烷基-NR4R5和氰基组成的组中选择，其中R4和R5独立地从氢、（C3-C5）环烷基、（C3-C5）杂环烷基和（C1-C3）烷基组成的组中选择，或者R4和R5与它们连接的氮原子一起形成一个5至7元杂环，该环可选地包括除上述氮原子外进一步选择的O和NR6等杂原子基团，其中R6从氢、甲基、乙酰基和甲酰基组成的组中选择；Y从O和S组成的组中选择；R8从（C1-C4）烷基、（C3-C5）环烷基和（C3-C5）杂环烷基组成的组中选择；R9从氢、（C1-C3）烷基和（C1-C3）烷氧基组成的组中选择；其中特定的某些化合物受限制，以及生产这种化合物的方法。
• HETEROCYCLIC COMPOUNDS AND THEIR USES
  申请人：Brown Matthew

  公开号：US20120094972A1

  公开（公告）日：2012-04-19

  Substituted bicyclic heteroaryls and compositions containing them, for the treatment of general inflammation, arthritis, rheumatic diseases, osteoarthritis, inflammatory bowel disorders, inflammatory eye disorders, inflammatory or unstable bladder disorders, psoriasis, skin complaints with inflammatory components, chronic inflammatory conditions, including but not restricted to autoimmune diseases such as systemic lupus erythematosis (SLE), myestenia gravis, rheumatoid arthritis, acute disseminated encephalomyelitis, idiopathic thrombocytopenic purpura, multiples sclerosis, Sjoegren's syndrome and autoimmune hemolytic anemia, allergic conditions including all forms of hypersensitivity, The present invention also enables methods for treating cancers that are mediated, dependent on or associated with p110 activity, including but not restricted to leukemias, such as Acute Myeloid leukaemia (AML) Myelo-dysplastic syndrome (MDS) myelo-proliferative diseases (MPD) Chronic Myeloid Leukemia (CML) T-cell Acute Lymphoblastic leukaemia (T-ALL) B-cell Acute Lymphoblastic leukaemia (B-ALL) Non Hodgkins Lymphoma (NHL) B-cell lymphoma and solid tumors, such as breast cancer.

  含有替代双环杂芳基的化合物及其组合物，用于治疗一般性炎症、关节炎、风湿性疾病、骨关节炎、炎性肠道疾病、炎性眼部疾病、炎性或不稳定的膀胱疾病、牛皮癣、具有炎症成分的皮肤病、包括但不限于自身免疫性疾病，如系统性红斑狼疮（SLE）、重症肌无力、类风湿性关节炎、急性播散性脑脊髓炎、特发性血小板减少性紫癜、多发性硬化症、Sjogren综合征和自身免疫性溶血性贫血，包括所有过敏症形式的过敏症，本发明还提供了治疗介导、依赖或与p110活性相关的癌症的方法，包括但不限于白血病，如急性髓细胞白血病（AML）、骨髓增生异常综合征（MDS）、骨髓增殖性疾病（MPD）、慢性髓细胞白血病（CML）、T细胞急性淋巴细胞白血病（T-ALL）、B细胞急性淋巴细胞白血病（B-ALL）、非霍奇金淋巴瘤（NHL）、B细胞淋巴瘤和实体瘤，如乳腺癌。
• Heterocyclic compounds and their uses
  申请人：Brown Matthew

  公开号：US08765940B2

  公开（公告）日：2014-07-01

  Substituted bicyclic heteroaryls and compositions containing them, for the treatment of general inflammation, arthritis, rheumatic diseases, osteoarthritis, inflammatory bowel disorders, inflammatory eye disorders, inflammatory or unstable bladder disorders, psoriasis, skin complaints with inflammatory components, chronic inflammatory conditions, including but not restricted to autoimmune diseases such as systemic lupus erythematosis (SLE), myestenia gravis, rheumatoid arthritis, acute disseminated encephalomyelitis, idiopathic thrombocytopenic purpura, multiples sclerosis, Sjoegren's syndrome and autoimmune hemolytic anemia, allergic conditions including all forms of hypersensitivity, The present invention also enables methods for treating cancers that are mediated, dependent on or associated with p110 activity, including but not restricted to leukemias, such as Acute Myeloid leukaemia (AML) Myelo-dysplastic syndrome (MDS) myelo-proliferative diseases (MPD) Chronic Myeloid Leukemia (CML) T-cell Acute Lymphoblastic leukaemia (T-ALL) B-cell Acute Lymphoblastic leukaemia (B-ALL) Non Hodgkins Lymphoma (NHL) B-cell lymphoma and solid tumors, such as breast cancer.

  含有替代双环杂环芳基的化合物及其组合物，用于治疗一般性炎症、关节炎、风湿性疾病、骨关节炎、炎症性肠病、炎症性眼疾、炎症性或不稳定的膀胱疾病、牛皮癣、含有炎症成分的皮肤疾病、慢性炎症性疾病，包括但不限于自身免疫性疾病，如系统性红斑狼疮（SLE）、重症肌无力、类风湿性关节炎、急性播散性脑脊髓炎、特发性血小板减少性紫癜、多发性硬化症、Sjogren综合症和自身免疫性溶血性贫血，包括所有形式的过敏反应。本发明还提供了用于治疗介导、依赖或与p110活性相关的癌症的方法，包括但不限于白血病，如急性髓系白血病（AML）、骨髓增生异常综合征（MDS）、骨髓增生性疾病（MPD）、慢性髓性白血病（CML）、T细胞急性淋巴细胞白血病（T-ALL）、B细胞急性淋巴细胞白血病（B-ALL）、非霍奇金淋巴瘤（NHL）、B细胞淋巴瘤和实体瘤，如乳腺癌。
• Kv1.3 inhibitors and their medical applications
  申请人：4SC AG

  公开号：US10399991B2

  公开（公告）日：2019-09-03

  The present invention relates to a compound of the general formula (III) or a salt, solvate or prodrug thereof, as well as medical uses involving them, wherein A1, A2, A3, A4, A5, A6, Y, R2 and R7 are as defined herein, and methods for producing such compounds.

  本发明涉及通式（III）的化合物或其盐、溶液或原药，以及涉及它们的医疗用途、 其中 A1、A2、A3、A4、A5、A6、Y、R2 和 R7 如本文所定义、 以及生产此类化合物的方法。
• Kv1.3 inhibitors and their medical application
  申请人：4SC AG

  公开号：US10723743B2

  公开（公告）日：2020-07-28

  Compounds of formula (II) or a pharmaceutically acceptable salt or solvate thereof, the medical uses thereof for diseases or medical conditions where the inhibition of the voltage-gated potassium channel Kv1.3 is beneficial, and methods for their preparation.

  式 (II) 化合物或其药学上可接受的盐或溶液、 其对抑制电压门控钾通道 Kv1.3 有益的疾病或病症的医疗用途，以及其制备方法。