2-hydroxy-2-methylpropanoyl chloride | 871900-30-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-hydroxy-2-methylpropanoyl chloride
• CAS: 871900-30-0
• 化学式: C₄H₇ClO₂
• 分子量: 122.551
• InChiKey: KAPFZNDIWMDHTF-UHFFFAOYSA-N

物化性质

• 沸点：
  149.8±23.0 °C(Predicted)
• 密度：
  1.217±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-hydroxy-2-methylpropanoyl chloride 、 4-氟-3-三氟甲基苯胺 以 N,N-二甲基乙酰胺 为溶剂， 反应 16.0h， 以61%的产率得到N-(4-fluoro-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide
  参考文献：
  名称：

  Prostate cancer PET bioprobes: Synthesis of [18F]-radiolabeled hydroxyflutamide derivatives

  摘要：

  Approximately 80-90% of prostate cancers are androgen dependent at initial diagnosis. The androgen receptor (AR) is present in most advanced prostate cancer specimens and is believed to have a critical role in its development. Today, treatment of prostate cancer is done by inhibition of AR using antiandrogens such as flutamide (pro-drug of hydroxyflutamide), nilutamide, and bicalutamide. However, there is currently no noninvasive imaging modalities to detect, guide, and monitor specific treatment of AR-positive prostate cancer. (R)-3-Bromo-N-(4-fluoro-3-(trifluoromethy, phenyl)-2-hydroxy-2-methyl-propanamide [F-18]-1 and N-(4fluoro-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide [F-18]-2, derivatives of hydroxyflutamide, were synthesized as a fluorine-containing imaging agent candidates. A three-step fluorine-18 radiosynthesis route was developed, and the compounds were successfully labeled with a 10 +/- 3% decay corrected radiochemical yield, 95% radiochemical purity, and a specific activity of 1500 +/- 200 Ci/mmol end of bombardment (n = 10). These labeled biprobes not only may enable for the future quantitative molecular imaging of AR-positive prostate cancer using positron emission tomography but may also allow for image-guided treatment of prostate cancer. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.06.033
• 作为产物：
  描述：

  2-甲基-2-羟基丙酸 在 氯化亚砜 作用下， 以 异丁酰胺 为溶剂， 反应 0.5h， 生成 2-hydroxy-2-methylpropanoyl chloride
  参考文献：
  名称：

  Metasubstituted thiazolidinones, their manufacture and use as a drug

  摘要：

  这项发明涉及一般式(I)的噻唑烷酮及其作为极化样激酶（PLK）抑制剂的创造和用途，用于治疗各种疾病。

  公开号：

  US20070015759A1

文献信息

• New P2X3 receptor antagonists. Part 1: Discovery and optimization of tricyclic compounds
  作者：Gábor Szántó、Attila Makó、Imre Bata、Bence Farkas、Sándor Kolok、Mónika Vastag、Attila Cselenyák

  DOI：10.1016/j.bmcl.2016.07.009

  日期：2016.8

  human P2X3 receptor antagonist compound that can penetrate the central nervous system, the compound collection of Gedeon Richter was screened. A hit series of tricyclic compounds was subjected to a rapid, two-step optimization process focusing on increasing potency, improving metabolic stability and CNS penetrability. Attempts resulted in compound 65, a potential tool compound for testing P2X3 inhibitory

  嘌呤能P2X3受体是三聚体配体门控离子通道，其拮抗作用是吸引人的但具有挑战性且尚未得到充分验证的药物开发构想。为了鉴定可穿透中枢神经系统的口服活性，有效的人P2X3受体拮抗剂化合物，筛选了Gedeon Richter的化合物集合。对命中的三环化合物系列进行了快速的两步优化过程，重点是提高效力，改善代谢稳定性和CNS渗透性。尝试产生了化合物65，这是一种用于在体内测试P2X3抑制作用的潜在工具化合物。
• AMIDE SUBSTITUTED THIAZOLES AS MODULATORS OF RORyt
  申请人：Janssen Pharmaceutica NV

  公开号：US20160122335A1

  公开（公告）日：2016-05-05

  The present invention comprises compounds of Formula I. wherein: R 1 , R 2 , R 3 , R 5 , A 1 , A 2 , and are defined in the specification. The invention also comprises a method of treating or ameliorating a syndrome, disorder or disease, wherein said syndrome, disorder or disease is rheumatoid arthritis or psoriasis. The invention also comprises a method of modulating RORγt activity in a mammal by administration of a therapeutically effective amount of at least one compound of claim 1.

  本发明涉及公式I的化合物，其中：R1、R2、R3、R5、A1、A2和在规范中定义。该发明还涉及一种治疗或改善综合征、疾病或疾病的方法，其中所述综合征、疾病或疾病为类风湿性关节炎或银屑病。该发明还涉及通过给予至少一种权利要求1的化合物的治疗有效量来调节哺乳动物中的RORγt活性的方法。
• WO2020023846A5
  申请人：——

  公开号：WO2020023846A5

  公开（公告）日：2022-08-01
• Optimization of 2-phenyl-pyrimidine-4-carboxamides towards potent, orally bioavailable and selective P2Y12 antagonists for inhibition of platelet aggregation
  作者：Eva Caroff、Emmanuel Meyer、Alexander Treiber、Kurt Hilpert、Markus A. Riederer

  DOI：10.1016/j.bmcl.2014.06.070

  日期：2014.9

  2-Phenyl-pyrimidine-4-carboxamide analogs were identified as P2Y12 antagonists. Optimization of the carbon-linked or nitrogen-linked substituent at the 6-position of the pyrimidine ring provided compounds with excellent ex vivo potency in the platelet aggregation assay in human plasma. Compound 23u met the objectives for activity, selectivity and ADMET properties.
• Metasubstituted thiazolidinones, their manufacture and use as a drug
  申请人：Schulze Klaus Volker

  公开号：US20070015759A1

  公开（公告）日：2007-01-18

  This invention involves thiazolidinone of general formula (I) and its creation and use as inhibitors of polo like kinase (PLK) for the treatment of various diseases.

  这项发明涉及一般式(I)的噻唑烷酮及其作为极化样激酶（PLK）抑制剂的创造和用途，用于治疗各种疾病。