N-(4-(methoxycarbonyl)benzyl)pivalamide | 1245741-12-1

• 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: N-(4-(methoxycarbonyl)benzyl)pivalamide
• 英文别名: 4-(pivalamidomethyl)benzoate；methyl 4-(pivalamidomethyl)-benzoate；Methyl 4-[(2,2-dimethylpropanoylamino)methyl]benzoate
• CAS: 1245741-12-1
• 化学式: C₁₄H₁₉NO₃
• mdl: MFCD20142248
• 分子量: 249.31
• InChiKey: FXSXQQKPROOOIA-UHFFFAOYSA-N

物化性质

• 沸点：
  428.6±38.0 °C(Predicted)
• 密度：
  1.073±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-(4-(methoxycarbonyl)benzyl)pivalamide 在 lithium aluminium tetrahydride 、 hexafluorophosphate anion 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 12.0h， 以73%的产率得到N-neopentyl-N-(4-hydroxymethylbenzyl)ammonium hexafluorophosphate
  参考文献：
  名称：

  JP5871223

  摘要：

  公开号：
• 作为产物：
  描述：

  4-氨甲基苯甲酸 在 甲醇 、 氯化亚砜 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 生成 N-(4-(methoxycarbonyl)benzyl)pivalamide
  参考文献：
  名称：

  尺寸互补的轮烷交联用于超分子网络的稳定和降解

  摘要：

  分解：准备了由轮烷交联剂形成的凝胶，端基的大小与车轮组件的大环腔互补（参见图片）。将网络结构保持在极性有机溶剂中或在碱的存在下以防止氢键键合。阴离子交换可实现凝胶的选择性和高效去交联。

  DOI：

  10.1002/anie.201008020

文献信息

• [EN] NOVEL CYCLOSPORIN DERIVATIVES AND USES THEREOF<br/>[FR] NOUVEAUX DÉRIVÉS DE CYCLOSPORINE ET LEURS UTILISATIONS
  申请人：S&T GLOBAL INC

  公开号：WO2017200984A1

  公开（公告）日：2017-11-23

  A compound of the Formula (I) is disclosed: (I) or pharmaceutically acceptable salt thereof, wherein the symbols are as defined in the specification. Also described are a pharmaceutical composition comprising the same and a method for treating or preventing viral infections, inflammation, dry eye, central nervous disorders, cardiovascular diseases, cancer, obesity, diabetes, muscular dystrophy, lung, and liver, and kindey diseases, and hair loss using the same.

  公开了化合物的公式（I）：（I）或其药学上可接受的盐，其中符号如规范中定义。还描述了包含相同化合物的药物组合物，以及使用该药物组合物治疗或预防病毒感染、炎症、干眼症、中枢神经障碍、心血管疾病、癌症、肥胖症、糖尿病、肌肉萎缩症、肺部和肝脏疾病、肾脏疾病和脱发的方法。
• Sulfonamides
  申请人：Crosignani Stefano

  公开号：US20110028509A1

  公开（公告）日：2011-02-03

  The invention relates to compounds of formula I wherein R 1 , R 2 , R 4 , R a , R b , R c , R e , A*, W 1 , W 2 and W 3 are as defined in claim 16 , for the treatment of CXCR3 related diseases.

  该发明涉及式I的化合物，其中R1、R2、R4、Ra、Rb、Rc、Re、A*、W1、W2和W3的定义如权利要求16所述，用于治疗与CXCR3相关的疾病。
• Potent Histone Deacetylase Inhibitors Derived from 4-(Aminomethyl)-<i>N</i>-hydroxybenzamide with High Selectivity for the HDAC6 Isoform
  作者：Christopher Blackburn、Cynthia Barrett、Janice Chin、Kris Garcia、Kenneth Gigstad、Alexandra Gould、Juan Gutierrez、Sean Harrison、Kara Hoar、Chrissie Lynch、R. Scott Rowland、Chris Tsu、John Ringeling、He Xu

  DOI：10.1021/jm400385r

  日期：2013.9.26

  A screen for HDAC6 inhibitors identified acyl derivatives of 4-(aminomethyl)-N-hydroxybenzamide as potent leads with unexpected selectivity over the other subtypes. We designed and synthesized constrained heterocyclic analogues such as tetrahydroisoquinolines that show further enhanced HDAC6 selectivity and inhibitory activity in cellular assays. Selectivity may be attributed to the benzylic spacer more effectively accessing the wider channel of HDAC6 compared to other HDAC subtypes as well as hydrophobic capping groups interacting with the protein surface near the rim of the active site.
• Palladium-Catalyzed β-Mesylation of Simple Amide via Primary sp³ C–H Activation
  作者：Ren Zhao、Wenjun Lu

  DOI：10.1021/acs.orglett.7b00536

  日期：2017.4.7

  A beta-mesylation of primary sp(3) C-H bonds from simple amides with methanesulfonic anhydride; (Ms2O) has been established successfully A 80 degrees C in a Pd(OAc)(2) (catalyst)/K2S2O8 (oxidant)CF3CH2OH (solvent) system. These amide substrates involve N-monosubstituted linear,, branch, or cyclic alkanes, and electron-deficient benzyl compounds. The beta-mesylated amide products can be converted easily to beta-fluoroamideS or beta-lactams through inter- or intramolecular S(N)2 processes.
• Palladium-Catalyzed β-Arylation of Amide via Primary sp³C–H Activation
  作者：Ren Zhao、Wenjun Lu

  DOI：10.1021/acs.organomet.8b00325

  日期：2018.7.9

  A beta-arylation of primary sp(3)C-H bonds on simple amides such as pivalamides with aryl iodides/ CF3CO2Ag has been established successfully at 120 degrees C in a Pd(OAc)(2) (catalyst)/CF3CH2OH (solvent) system. Pivalamides including (BuCONH2)-Bu-t, (BuCONHR)-Bu-t, and (BuCONR2)-Bu-t undergo the arylations smoothly to afford beta-aryl pivalamides in moderate to good yields. Various aryl iodides are available bearing either electron-donating or electron-withdrawing substituted groups in the coupling reactions.