3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline | 710348-95-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• 英文别名: 3-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• CAS: 710348-95-1
• 化学式: C₁₂H₁₇BFNO₂
• 分子量: 237.082
• InChiKey: VQRPRRMKMAREJT-UHFFFAOYSA-N

物化性质

• 沸点：
  356.9±32.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.71
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  44.5
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P264,P270,P301+P312,P330,P501
• 危险性描述：
  H302

反应信息

• 作为反应物：
  描述：

  3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline 在 盐酸 、 四(三苯基膦)钯 、 potassium carbonate 、 sodium nitrite 作用下， 以 乙二醇二甲醚 、 乙醇 为溶剂， 生成 2-[2-(3-fluoro-5-pyridin-3-ylphenyl)-2H-tetrazol-5-yl]pyridine
  参考文献：
  名称：

  3-[3-Fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)phenyl]-4-methylpyridine: a highly potent and orally bioavailable metabotropic glutamate subtype 5 (mGlu5) receptor antagonist

  摘要：

  Structure-activity relationship studies performed around 3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)benzonitrile for the purpose of developing novel mGlu5 receptor antagonists are described. Synthesis of a series of four-ring tetrazoles led to the discovery of 3-[3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)phenyl]-4-methylpyridine, a highly potent, brain penetrant, azole-based mGlu5 receptor antagonist. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.011
• 作为产物：
  描述：

  1,3-二溴-5-氟苯 在 sodium hydroxide 、 copper(l) iodide 、 Pd(dppf) 、 (1S,2S)-(+)-1,2-环己二胺 、 potassium acetate 、 potassium carbonate 作用下， 以 二甲基亚砜 、 甲苯 为溶剂， 反应 20.0h， 生成 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
  参考文献：
  名称：

  3-[3-Fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)phenyl]-4-methylpyridine: a highly potent and orally bioavailable metabotropic glutamate subtype 5 (mGlu5) receptor antagonist

  摘要：

  Structure-activity relationship studies performed around 3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)benzonitrile for the purpose of developing novel mGlu5 receptor antagonists are described. Synthesis of a series of four-ring tetrazoles led to the discovery of 3-[3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)phenyl]-4-methylpyridine, a highly potent, brain penetrant, azole-based mGlu5 receptor antagonist. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.011

文献信息

• [EN] MACROCYCLIC RIP2-KINASE INHIBITORS<br/>[FR] INHIBITEURS MACROCYCLIQUES DE LA RIP2-KINASE
  申请人：ONCODESIGN SA

  公开号：WO2021152165A1

  公开（公告）日：2021-08-05

  The present invention relates to macrocyclic compounds and compositions containing said compounds acting as kinase inhibitors, in particular as inhibitors of RIP2-kinase, and/or mutants thereof, for use in the diagnosis, prevention and/or treatment of RIP2-kinase associated diseases. Moreover, the present invention provides methods of using said compounds, for instance as a medicine or diagnostic agent.

  本发明涉及作为激酶抑制剂，特别是作为RIP2激酶及其/或其突变体的抑制剂的大环化合物及其组合物，用于诊断、预防和/或治疗与RIP2激酶相关的疾病。此外，本发明提供了使用这些化合物的方法，例如作为药物或诊断剂。
• INDOLIZINE DERIVATIVES AS PHOSHOINOSITIDE 3-KINASES INHIBITORS
  申请人：CHIESI FARMACEUTICI S.P.A.

  公开号：US20150361100A1

  公开（公告）日：2015-12-17

  Compounds of formula (I), defined herein, inhibit phosphoinositide 3-kinases (PI3K) and are useful for the treatment of disorders associated with PI3K enzymes.

  式(I)所定义的化合物抑制磷脂酰肌醇3-激酶（PI3K），对与PI3K酶相关的疾病的治疗具有用处。
• [EN] AMINOPYRIMIDINES AS SYK INHIBITORS<br/>[FR] AMINOPYRIMIDINES EN TANT QU'INHIBITEURS DE SYK
  申请人：MERCK SHARP & DOHME

  公开号：WO2012154519A1

  公开（公告）日：2012-11-15

  The present invention provides novel pyrimidine amines of formula I which are potent inhibitors of spleen tyrosine kinase, and are useful in the treatment and prevention of diseases mediated by said enzyme, such as asthma, COPD, rheumatoid arthritis and cancer.

  本发明提供了一种新型的嘧啶胺化合物，其化学式为I，它们是脾酪氨酸激酶的有效抑制剂，可用于治疗和预防由该酶介导的疾病，如哮喘、慢性阻塞性肺病、类风湿关节炎和癌症。
• [EN] METHODS AND COMPOUNDS FOR RESTORING MUTANT P53 FUNCTION<br/>[FR] MÉTHODES ET COMPOSÉS POUR LA RESTAURATION D'UNE FONCTION DE MUTANTS DE P53
  申请人：PMV PHARMACEUTICALS INC

  公开号：WO2021262596A1

  公开（公告）日：2021-12-30

  Mutations in oncogenes and tumor suppressors contribute to the development and progression of cancer. The present disclosure describes compounds and methods that restore DNA binding affinity of p53 mutants. The compounds of the present disclosure can bind to mutant p53 and restore the ability of the p53 mutant to bind DNA and activate downstream effectors involved in tumor suppression. The disclosed compounds can be used to reduce the progression of cancers that contain a p53 mutation.

  癌基因和肿瘤抑制基因的突变促进了癌症的发展和进展。本公开描述了一种恢复p53突变体DNA结合亲和力的化合物和方法。本公开的化合物可以结合突变的p53，并恢复p53突变体结合DNA和激活与肿瘤抑制有关的下游效应子的能力。公开的化合物可用于减少含有p53突变的癌症的进展。
• Tricyclic steroid hormone nuclear receptor modulators
  申请人：Coghlan Joseph Michael

  公开号：US20060063759A1

  公开（公告）日：2006-03-23

  The present invention relates to methods of treating pathological disorders susceptible to steroid hormone nuclear receptor modulation comprising administering to a patient in need thereof an effective amount of a compound of the formula (I): or a pharmaceutically acceptable salt thereof. In addition, the present invention provides novel pharmaceutical compounds of Formula (I), including the pharmaceutically acceptable salts thereof, as well as pharmaceutical compositions which comprise as an active ingredient a compound of Formula (I).

  本发明涉及治疗对类固醇激素核受体调节敏感的病理性疾病的方法，包括向需要治疗的患者施用化合物（I）的有效量或其药学上可接受的盐。此外，本发明提供了公式（I）的新型药物化合物，包括其药学上可接受的盐，以及含有公式（I）化合物作为活性成分的药物组合物。