2-(tert-butyl)-5-methylphenyl acetate | 198641-42-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: 2-(tert-butyl)-5-methylphenyl acetate
• 英文别名: acetic acid-(2-tert-butyl-5-methyl-phenyl ester)；Essigsaeure-(2-tert-butyl-5-methyl-phenylester)；(3-Methyl-6-tert.-butyl-phenyl)-acetat；3-Acetoxy-1-methyl-4-tert.-butyl-benzol；3-acetoxy-4-tert-butyltoluene；(2-tert-butyl-5-methylphenyl) acetate
• CAS: 198641-42-8
• 化学式: C₁₃H₁₈O₂
• 分子量: 206.285
• InChiKey: HVZDCJWCOKUYLW-UHFFFAOYSA-N

物化性质

• 沸点：
  278.2±19.0 °C(Predicted)
• 密度：
  0.982±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  15
• 可旋转键数：
  3
• 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：

  2-(tert-butyl)-5-methylphenyl acetate 在 N-溴代丁二酰亚胺(NBS) 、 lithium aluminium tetrahydride 、 正丁基锂 、 苄硫醇 、 lithium hexamethyldisilazane 作用下， 以 四氯化碳 为溶剂， 生成 2(R)-isopropyl-3-(3-hydroxy-4-tert-butyl-phenyl)-propanol
  参考文献：
  名称：

  Design and synthesis of novel 2,7-dialkyl substituted 5(S)-amino-4(S)-hydroxy-8-phenyl-octanecarboxamides as in vitro potent peptidomimetic inhibitors of human renin

  摘要：

  Novel low-molecular weight transition-state peptidomimetic renin inhibitors characterized by an all-carbon X-phenyl substituted octanecarboxamide skeleton have been discovered based on a topographical design approach. The in vitro most potent inhibitors 21, 25 and 26 incorporating a strong H-bond acceptor group linked to the benzyl spacer of the (P-3-P-1)-unit had IC(50)s in the low nanomolar range against human renin. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10067-1
• 作为产物：
  描述：

  6-叔丁基间甲酚 、 乙酸酐 以93%的产率得到2-(tert-butyl)-5-methylphenyl acetate
  参考文献：
  名称：

  Design and synthesis of novel 2,7-dialkyl substituted 5(S)-amino-4(S)-hydroxy-8-phenyl-octanecarboxamides as in vitro potent peptidomimetic inhibitors of human renin

  摘要：

  Novel low-molecular weight transition-state peptidomimetic renin inhibitors characterized by an all-carbon X-phenyl substituted octanecarboxamide skeleton have been discovered based on a topographical design approach. The in vitro most potent inhibitors 21, 25 and 26 incorporating a strong H-bond acceptor group linked to the benzyl spacer of the (P-3-P-1)-unit had IC(50)s in the low nanomolar range against human renin. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10067-1

文献信息

• .delta.-amino-.gamma.-hydroxy-.omega.-aryl-alkanoic acid amides
  申请人：Ciba-Geigy Corporation

  公开号：US05559111A1

  公开（公告）日：1996-09-24

  .delta.-Amino-.gamma.-hydroxy-.omega.-aryl-alkanoic acid amides of formula I ##STR1## and the salts thereof, have renin-inhibiting properties and can be used as antihypertensive medicinal active ingredients.

  公式I的.delta.-氨基-.gamma.-羟基-.ω-芳基-烷基酸酰胺及其盐具有抑制肾素的性质，可用作降压药物活性成分。
• [EN] METHODS OF TREATING ALZHEIMER'S DISEASE USING ARYL ALKANOIC ACID AMIDES<br/>[FR] METHODES DE TRAITEMENT DE LA MALADIE D'ALZHEIMER PAR DES AMIDES D'ACIDE ARYL ALCANOIQUE
  申请人：ELAN PHARM INC

  公开号：WO2003103653A1

  公开（公告）日：2003-12-18

  Disclosed are methods for treating Alzheimer’s disease, and other diseases, and/or inhibiting beta-secretase enzyme, and/or inhibiting deposition of A beta peptide in a mammal, by use of compounds of formula 1 (1) wherein the variables R1-R8 and X are defined herein.

  揭示了一种治疗阿尔茨海默病和其他疾病，和/或抑制β-分泌酶，和/或通过使用式1（1）中定义的化合物在哺乳动物体内抑制Aβ肽的沉积的方法。其中变量R1-R8和X在此处定义。
• PYRIDONE COMPOUNDS AND AGRICULTURAL AND HORTICULTURAL FUNGICIDES CONTAINING THE SAME AS ACTIVE INGREDIENTS
  申请人：MITSUI CHEMICALS AGRO, INC.

  公开号：US20200196600A1

  公开（公告）日：2020-06-25

  A pyridone compound represented by Formula (1): wherein R1, R2, X, Y and Z are defined. The pyridone compound can control plant diseases.

  一种由化学式（1）表示的吡啶酮化合物：其中R1、R2、X、Y和Z被定义。该吡啶酮化合物可以控制植物疾病。
• .delta.-amino-.gamma.-hydroxy-.omega.-aryl-alkanoic acids
  申请人：Ciba-Geigy Corporation

  公开号：US05654445A1

  公开（公告）日：1997-08-05

  .delta.-Amino-.gamma.-hydroxy-.omega.-aryl-alkanoic acid amides of formula I ##STR1## and the salts thereof, have renin-inhibiting properties and can be used as antihypertensive medicinal active ingredients.

  I式化合物及其盐，其中，.delta.-氨基-.gamma.-羟基-.ω.-芳基-脂肪酸酰胺，具有抑制肾素的作用，可用作降血压药物的活性成分。
• Methods of treating alzheimer's disease using aryl alkanoic acid amides
  申请人：John Varghese

  公开号：US20060154926A1

  公开（公告）日：2006-07-13

  Disclosed are methods for treating Alzheimer's disease, and other diseases, and/or inhibiting beta-secretase enzyme, and/or inhibiting deposition of A beta peptide in a mammal, by use of compounds of formula (1) wherein the variables R 1 -R 8 and X are defined herein.

  本发明涉及使用式（1）中所述的化合物治疗阿尔茨海默病和其他疾病，抑制β-分泌酶酶活性和/或抑制Aβ肽在哺乳动物体内的沉积的方法，其中变量R1-R8和X在此定义。