1-(4-氯苯基)-3,3-二甲基-2-丁酮 | 39489-86-6

• 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: 1-(4-氯苯基)-3,3-二甲基-2-丁酮
• 英文名称: 1-(4-chlorophenyl)-3,3-dimethyl-2-butanone
• 英文别名: 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one；1-(4-Chlorophenyl)-3,3-dimethylbutan-2-one
• CAS: 39489-86-6
• 化学式: C₁₂H₁₅ClO
• 分子量: 210.704
• InChiKey: OGJSXKLSNLMPCL-UHFFFAOYSA-N

物化性质

• 沸点：
  277.5±15.0 °C(Predicted)
• 密度：
  1.067

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2914700090

反应信息

• 作为反应物：
  描述：

  1-(4-氯苯基)-3,3-二甲基-2-丁酮 在 溶剂黄146 作用下， 以 乙醇 、 水 为溶剂， 反应 18.0h， 生成 7-tert-butyl-6-(4-chlorophenyl)-2-thioxo-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
  参考文献：
  名称：

  Identification and Biological Characterization of 6-Aryl-7-isopropylquinazolinones as Novel TRPV1 Antagonists that Are Effective in Models of Chronic Pain

  摘要：

  Vanilloid receptor I (VR1, TRPV1) is a cation-selective ion channel that is expressed on primary afferent neurons and is upregulated following inflammation and nerve damage. Blockers of this channel may have utility in the treatment of chronic nociceptive and neuropathic pain. Here, we describe the optimization from a high throughput screening hit, of a series of 6-aryl-7-isopropylquinazolinones that are TRPV1 antagonists in vitro. We also demonstrate that one compound is active in vivo against capsaicin-induced hyperalgesia and in models of neuropathic and nociceptive pain in the rat.

  DOI：

  10.1021/jm051058x
• 作为产物：
  描述：

  1-溴频哪酮 在 potassium carbonate 作用下， 生成 1-(4-氯苯基)-3,3-二甲基-2-丁酮
  参考文献：
  名称：

  Rivalle,C.; Bisagni,E., Bulletin de la Societe Chimique de France, 1972, p. 2749 - 2755

  摘要：

  DOI：

文献信息

• An Expeditious Synthesis of 1-(4-Chlorophenyl)-3,3-dimethyl-2-butanone by a Ligand-Free Palladium-Catalyzed α-Arylation of Pinacolone: Scale-Up and Effect of Base Concentration
  作者：Mahavir Prashad、Yugang Liu、Oljan Repič

  DOI：10.1002/adsc.200390062

  日期：2003.4

  efficient and large-scale synthesis of 1-(4-chlorophenyl)-3,3-dimethyl-2-butanone (1) by an α-arylation of pinacolone (2) with 1-bromo-4-chlorobenzene (3) in the presence of palladium acetate and sodium t-butoxide in toluene is described. An increase in the concentration of sodium t-butoxide to 2.5–3.0 equivalents suppressed the formation of over-arylated products. These ligand-free conditions afforded a

  通过松果酮（2）与1-溴-4-氯苯（3）的α-芳基化反应有效地大规模合成1-（4-氯苯基）-3,3-二甲基-2-丁酮（1）。描述了乙酸钯和叔丁醇钠在甲苯中的存在。叔丁醇钠的浓度增加到2.5–3.0当量，抑制了过度芳构化产物的形成。这些无配体的条件产生的产率为1，与使用配体获得的产率相当。
• Alpha-4 beta-1 integrin ligands for imaging and therapy
  申请人：Lam S. Kit

  公开号：US20060019900A1

  公开（公告）日：2006-01-26

  The present invention provides α 4 β 1 integrin ligands that display high binding affinity, specificity, and stability. The ligands comprise a peptide having n independently selected amino acids, wherein at least one amino acid is an unnatural amino acid or a D-amino acid, and wherein n is an integer of from 3 to 20. Methods are provided for administering the ligands for treating cancer, inflammatory diseases, and autoimmune diseases. Also provided are methods for administering the ligands for imaging a tumor, organ, or tissue in a subject.

  本发明提供了α4β1整合素配体，该配体具有高结合亲和力、特异性和稳定性。该配体包括具有n个独立选择的氨基酸的肽，其中至少一个氨基酸是非天然氨基酸或D-氨基酸，n为3到20的整数。提供了用于治疗癌症、炎症性疾病和自身免疫疾病的配体给药方法。还提供了用于在受试者中成像肿瘤、器官或组织的配体给药方法。
• Fused pyridine derivatives for use as vanilloid receptor antagonists for treating pain
  申请人：——

  公开号：US20040138454A1

  公开（公告）日：2004-07-15

  The invention provides compounds of formula I (I) wherein R 1 , R 2 , R 3 , R 4 and R 5 are as defined in the description, and the preparation thereof. The compounds of formula I are useful as pharmaceuticals. 1

  本发明提供了式I（I）的化合物，其中R1，R2，R3，R4和R5如描述中所定义，并提供了其制备方法。式I的化合物可用作药物。
• Galli, Carlo; Gentili, Patrizia, Journal of the Chemical Society. Perkin transactions II, 1993, # 6, p. 1135 - 1140
  作者：Galli, Carlo、Gentili, Patrizia

  DOI：——

  日期：——
• PYRIDINE DERIVATIVES
  申请人：Novartis AG

  公开号：EP1377576A2

  公开（公告）日：2004-01-07