3-isobutoxyphenol | 91950-13-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-isobutoxyphenol
• 英文别名: 3-(2-Methylpropoxy)phenol
• CAS: 91950-13-9
• 化学式: C₁₀H₁₄O₂
• 分子量: 166.22
• InChiKey: WTFGCLZKNHMTOD-UHFFFAOYSA-N

物化性质

• 溶解度：
  溶于乙酸乙酯；甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 储存条件：
  室温，惰性气氛

反应信息

• 作为反应物：
  描述：

  3-isobutoxyphenol 在 sodium dithionite 、 硝酸 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 4.5h， 生成 2-Amino-5-isobutoxyphenol
  参考文献：
  名称：

  Structure-activity relationships of benzoxazolinones with respect to auxin-induced growth and auxin-binding protein

  摘要：

  The structure-activity relationships of the naturally occurring auxin-inhibiting substance, 6-methoxy-2-benzoxazolinone, isolated from maize shoots, and its artificial analogues with respect to auxin activity and membrane-bound auxin-binding protein, were studied. 6-Isobutoxy-2-benzoxazolinone strongly inhibited auxin (1-naphthylacetic acid, NAA)-induced growth of etiolated maize coleoptile segments. 6-Isopropoxy-2-benzoxazolinone, 6-ethoxy-2-benzoxazolinone and 6-methoxy-2-benzoxazolinone showed significant inhibitory activity. However, 2-benzoxazolinone and 6-benzyloxy-2-benzoxazolinone did not inhibit auxin-induced growth. On the basis of these data, it seemed reasonable to assume that the auxin-inhibitory activity was enhanced by increasing the side chain length at position C-6 on the 2-benzoxazolinone, although the attachment of a ring at C-6 destroyed activity. Competition by benzoxazolinones with an alkoxy group at C-6 with H-3-NAA at auxin-binding protein(s) isolated from endoplasmic reticulum (ER) membrane of maize shoots showed a positive correlation with their physiological effects. However, since the inhibitory activity of the benzoxazolinones for auxin-receptor(s) binding was small compared with their physiological activity, the benzoxazolinones may contribute to inhibition of auxin-induced growth through interference with other auxin-receptors.

  DOI：

  10.1016/0031-9422(94)85050-x
• 作为产物：
  描述：

  在 potassium phosphate 、 4-双苯硼酸频那醇酯 、 Oxone 作用下， 以 水 为溶剂， 反应 1.25h， 生成 3-isobutoxyphenol
  参考文献：
  名称：

  通过硼酸选择性相转移实现芳基有机硼系统的化学选择性氧化†

  摘要：

  我们报道了含有两个可氧化硼基团的芳基有机硼系统的直接化学选择性布朗型氧化。碱性双相反应条件能够在硼酸频哪醇 (BPin) 酯存在下选择性形成硼酸三羟基硼酸酯并进行相转移，同时避免形态平衡。光谱研究验证了有机硼物质的碱促进相选择性辨别。这种现象在多种有机硼化合物中普遍存在，也可用于反转传统的保护基策略，使 BMIDA 物质能够在通常更具反应性的 BPin 底物上进行化学选择性氧化。我们还证明了二硼酸系统的选择性氧化具有可先验预测的化学选择性。该方法的实用性通过化学选择性氧化亲核试剂偶联的开发来例证。

  DOI：

  10.1039/c6sc04014d

文献信息

• BROMODOMAIN INHIBITORS FOR TREATING DISEASE
  申请人：Board of Regents, The University of Texas System

  公开号：US20160060260A1

  公开（公告）日：2016-03-03

  Disclosed herein are compounds and compositions useful in the treatment of bromodomain-containing protein-mediated diseases, such as cancer, having the structure of Formula I: Methods of inhibiting activity of a bromodomain-containing protein in a human or animal subject are also provided.

  本文披露了一种在治疗溴结构域含蛋白介导的疾病（如癌症）中有用的化合物和组合物，其具有Formula I的结构： 还提供了一种抑制人类或动物主体中溴结构域含蛋白活性的方法。
• Catalytic S _N Ar Hydroxylation and Alkoxylation of Aryl Fluorides
  作者：Qi‐Kai Kang、Yunzhi Lin、Yuntong Li、Lun Xu、Ke Li、Hang Shi

  DOI：10.1002/anie.202106440

  日期：2021.9.6

  mechanism of SNAr reactions involving metal arene complexes is hypothesized to involve a stepwise pathway (addition followed by elimination), experimental data that support this hypothesis is still under exploration. Mechanistic studies and DFT calculations suggest either a stepwise or stepwise-like energy profile. Notably, we isolated a rhodium η5-cyclohexadienyl complex intermediate with an sp3-hybridized

  亲核芳香取代 (S N Ar) 是一种通过用亲核试剂取代离去基团将杂原子结合到芳香环中的强大策略，但这种方法仅限于缺电子芳烃。我们现在已经建立了一种通过催化 S N Ar 反应获取苯酚和苯基烷基醚的可靠方法。该方法适用于广泛的富电子和中性芳基氟化物，它们在经典的 S N Ar 条件下呈惰性。虽然 S N的机制假设涉及金属芳烃配合物的 Ar 反应涉及逐步途径（添加后消除），支持该假设的实验数据仍在探索中。机械研究和 DFT 计算表明了一个逐步或逐步的能量分布。值得注意的是，我们分离了铑 η 5 -环己二烯基复合中间体，其具有带有亲核试剂和离去基团的 sp 3 -杂化碳。
• [EN] SUBSTITUTED PYRROLIDINES AND THEIR USE<br/>[FR] PYRROLIDINES SUBSTITUÉES ET LEUR UTILISATION
  申请人：ABBVIE SARL

  公开号：WO2019193062A1

  公开（公告）日：2019-10-10

  The invention discloses compounds of Formula (I) wherein R1, R2, R3, R3A, R4, and R5 are as defined herein. The present invention relates to compounds and their use in the treatment of cystic fibrosis, methods for their production, pharmaceutical compositions comprising the same, and methods of treating cystic fibrosis by administering a compound of the invention.

  该发明公开了式（I）中R1、R2、R3、R3A、R4和R5的化合物。本发明涉及这些化合物及其在囊性纤维化治疗中的应用，其生产方法，包含这些化合物的药物组合物，以及通过给予该发明的化合物来治疗囊性纤维化的方法。
• Oral care compositions with color changing indicator
  申请人：Sabnis W. Ram

  公开号：US20060222601A1

  公开（公告）日：2006-10-05

  The invention describes color changing toothpastes and mouthwashes which contains acid-base indicator(s) for interaction with the oral cavity to provide a color change indicative of treatment time.

  这项发明描述了含有酸碱指示剂的变色牙膏和漱口水，用于与口腔相互作用，以提供治疗时间的颜色变化指示。
• COMPOUNDS FOR TREATING INFECTIOUS DISEASES
  申请人：Whatehead Institute for Biomedical Research

  公开号：US20150284356A1

  公开（公告）日：2015-10-08

  The present invention provides compounds of Formula I, pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof. Compounds of the present invention are useful for inhibiting fungal or parasitic growth. The compounds are useful as inhibitors of glycosylphosphatidylinositol (GPI)-anchor biosynthesis, in particular, as inhibitors of fungal Gwt1 activity. The present invention further provides methods of using the compounds described herein for treating fungal or parasitic infections. The compounds can also be used as biological probes to study the effects of inhibiting Gwt1 activity.

  本发明提供了式I的化合物，其药用盐以及药物组合物。本发明的化合物对抑制真菌或寄生虫生长有用。这些化合物可用作糖基磷脂酰肌醇（GPI）锚定生物合成的抑制剂，特别是作为真菌Gwt1活性的抑制剂。本发明还提供了利用本文所述化合物治疗真菌或寄生虫感染的方法。这些化合物还可用作生物探针，用于研究抑制Gwt1活性的影响。