1-acetoxy-2,2-dimethylpropylbenzene | 54553-63-8

• 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: 1-acetoxy-2,2-dimethylpropylbenzene
• 英文别名: acetic acid-(2,2-dimethyl-1-phenyl-propyl ester)；(+/-)-1-acetoxy-2,2-dimethyl-1-phenyl-propane；(+/-)-1-Acetoxy-2,2-dimethyl-1-phenyl-propan；Essigsaeure-(2,2-dimethyl-1-phenyl-propylester)；(+/-)-2-Acetoxy-2.2-dimethyl-1-phenyl-propan；(+/-)-(2.2-Dimethyl-1-phenyl-propyl)-acetat；(2,2-Dimethyl-1-phenylpropyl) acetate
• CAS: 54553-63-8
• 化学式: C₁₃H₁₈O₂
• 分子量: 206.285
• InChiKey: VJVZXIHYIFMCDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-acetoxy-2,2-dimethylpropylbenzene 生成 (R)-2,2-dimethyl-1-phenylpropyl acetate
  参考文献：
  名称：

  KASAI, MASAJI;FROUSSIOS, C.;ZIFFER, H., J. ORG. CHEM., 1983, 48, N 4, 459-464

  摘要：

  DOI：
• 作为产物：
  描述：

  2,2-二甲基-1-苯基-1-丙醇 、 苯甲酸酐 在 4-吡咯烷基吡啶 作用下， 以 氯仿 为溶剂， 反应 0.17h， 生成 1-acetoxy-2,2-dimethylpropylbenzene
  参考文献：
  名称：

  羧酸根阴离子加速吡咯并吡啶（PPy）催化的酰化作用：通过原位抗衡阴离子交换对碳水化合物的催化位点选择性酰化

  摘要：

  在4-二甲基氨基吡啶及其类似物催化的酰化反应中，酰基吡啶鎓离子是已知的催化活性物质。发现酰基吡啶鎓羧酸盐的反应性是相应的酰基吡啶鎓氯化物的800-1300倍。发展了一种催化循环，其中酰化吡啶鎓羧酸盐是通过酰化吡啶鎓氯化物通过原位抗衡阴离子交换而生成的。对于碳水化合物的位点选择性酰化，实现了低至0.01mol％的催化剂负载和高达6700的催化剂周转数。

  DOI：

  10.1021/acs.orglett.7b01213

文献信息

• Thallium(III) Chloride: A Mild and Efficient Catalyst for Acylation of Alcohols, Phenols and Thiols, and for Geminal Diacylation of Aldehydes under Solvent-Free Conditions
  作者：Sung Kim、Santosh Kadam

  DOI：10.1055/s-0028-1083148

  日期：——

  simple and efficient catalyst for acylation of alcohols, phenols and thiols. It is also very effective for geminal diacylation of aldehydes. The acylation reaction using acetic anhydride proceeds in excellent yield in the presence of catalytic amounts ofthallium(III) chloride (1 mol%) at room temperature within relatively short reaction times (<20 min). Structurally diverse alcohols, phenols, thiols and

  ：氯化铊（III）是一种简单有效的醇、酚和硫醇酰化催化剂。它对醛的偕二酰化也非常有效。在室温下，在催化量的氯化铊 (III) (1 mol%) 存在下，使用乙酸酐的酰化反应在相对较短的反应时间 (<20 分钟) 内以优异的产率进行。结构多样的醇、酚、硫醇和醛在无溶剂条件下进行酰化。
• [EN] HETEROAROMATIC UREA DERIVATIVES AS VR-1 RECEPTOR MODULATORS FOR TREATING PAIN<br/>[FR] DERIVES HETEROAROMATIQUES D'UREE EN TANT QUE MODULATEURS DU RECEPTEUR VR-1 POUR TRAITER LA DOULEUR
  申请人：MERCK SHARP & DOHME

  公开号：WO2003080578A1

  公开（公告）日：2003-10-02

  The present invention provides compounds of formula (I); pharmaceutically acceptable salts and N-oxides thereof in which A, B, D and E are C or N with the proviso that one or more are N, R1, R2, R3, R4, R5 and R6 are simple substituents, n is 0-3 and y is an aryl, heteroaryl, carbocyclyl or fused-carbocyclyl group; as VR-1 antagonists for treating conditions or diseases in which pain and/or inflammation predominates; the use of the same for manufacturing medicaments, pharmaceutical compositions comprising them and methods of treatment utilising them.

  本发明提供了式（I）的化合物；其药学上可接受的盐和N-氧化物，其中A、B、D和E是C或N，但其中一个或多个是N，R1、R2、R3、R4、R5和R6是简单的取代基，n为0-3，y是芳基、杂环芳基、碳环芳基或融合碳环芳基基团；作为VR-1拮抗剂，用于治疗以疼痛和/或炎症为主的疾病或症状；其用于制造药物、包含它们的药物组合物以及利用它们的治疗方法。
• Hepatitis C Virus Inhibitors
  申请人：Lopez Omar D.

  公开号：US20110294819A1

  公开（公告）日：2011-12-01

  The present disclosure is generally directed to antiviral compounds, and more specifically directed to compounds which can inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV), compositions comprising such compounds, and methods for inhibiting the function of the NS5A protein.

  本公开涉及抗病毒化合物，更具体地涉及能够抑制丙型肝炎病毒（HCV）编码的NS5A蛋白功能的化合物，包括这些化合物的组合物以及抑制NS5A蛋白功能的方法。
• Barriers to internal rotation in neopentylbenzenes substituted on the benzyl group. A13C NMR band shape study
  作者：Sven Andersson、Torbjörn Drakenberg

  DOI：10.1002/omr.1270211206

  日期：1983.12

  AbstractTwo series of neopentylbenzenes with one or two substituents on the benzyl group have been synthesized. In one series the substituents were H, F, Cl, Br, I, OCH3, OCOCH3, OSi(CH3)3 CH3 and CH2CH3, and in the other OH and R [R  H, CH3, CH2CH3, (CH2)3CH3, CH(CH3)2 and C(CH3)3]. Barriers to internal CC and CC rotation have been estimated by 13C NMR band shape methods. Estimated barriers were found to increase as the size of the substituent increases. The results are discussed in terms of possible initial and transition states, based on summations of results from molecular mechanics (MM) calculations, using the Allinger MMP1 program. Barriers estimated experimentally are compared with results from other systems found in the literature.
• The Reactions of Certain Neopentyl Systems with Electrophilic Reagents¹
  作者：Philip Skell、Charles R. Hauser

  DOI：10.1021/ja01263a031

  日期：1942.11