p-nitrophenyl tert-butylacetate | 22406-32-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: p-nitrophenyl tert-butylacetate
• 英文别名: 3.3-Dimethyl-buttersaeure-<4-nitro-phenylester>；p-Nitrophenyl-3,3-dimethylbutyrat；4-nitrophenylpivalate；t-butyl 4-nitrophenyl acetate；(4-Nitrophenyl) 3,3-dimethylbutanoate
• CAS: 22406-32-2
• 化学式: C₁₂H₁₅NO₄
• 分子量: 237.255
• InChiKey: YFFWCAWQACENKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  p-nitrophenyl tert-butylacetate 、 正丁胺 以 乙腈 为溶剂， 生成 对硝基苯酚 、 N-butyl-3,3-dimethylbutanamide
  参考文献：
  名称：

  Ester aminolysis: new reaction series for the quantitative measurement of steric effects

  摘要：

  DOI：

  10.1021/ja00347a036
• 作为产物：
  描述：

  3,3-二甲基-1-丁酸 在 氯化亚砜 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 4.0h， 生成 p-nitrophenyl tert-butylacetate
  参考文献：
  名称：

  Molecularly imprinted artificial esterases with highly specific active sites and precisely installed catalytic groups

  摘要：

  在合成酶中一个困难的挑战是创建具有准确定位催化基团的底物选择性活性位点。

  DOI：

  10.1039/c8ob01584h

文献信息

• [EN] PEPTIDIC THROMBIN INHIBITOR COMPOUND<br/>[FR] COMPOSE PEPTIDIQUE INHIBITEUR DE LA THROMBINE
  申请人：LG LIFE SCIENCES LTD

  公开号：WO2004002985A1

  公开（公告）日：2004-01-08

  The present invention relates to a novel thrombin inhibitor compound which has a good inhibitory effect against thrombosis and can be orally administered, a process for preparing the same, and to a composition for the therapeutic and/or prophylactic treatment of various diseases associated with thrombin inhibition mechanism, which comprises the same as an active ingredient.

  本发明涉及一种新颖的凝血酶抑制剂化合物，它对血栓具有很好的抑制作用，可以口服给药，其制备方法，以及包含该化合物作为活性成分的用于治疗和/或预防与凝血酶抑制机制相关联的各种疾病的组合物。
• Anti-coagulants of the 4-hydroxycoumarin type, the preparation thereof, and rodenticidal compositions (baits) comprising such anti-coagulants
  申请人：SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V.

  公开号：EP0098629A1

  公开（公告）日：1984-01-18

  Compounds having blood-anticoagulant properties of the general molecular formula: in which Z represents a halogen atom, preferably a chlorine atom, and n ist 0, 1 or 2 and R4 represents either (1) a grouping which comprises a phenylene radical attached directly or indirectly to the tetralin ring and having in the para position (with respect to such attachment) an electron-withdrawing atom or group whose rotational volume substantially does not exceed that of a phenyl group and which forms together with said phenylene radical a polarisable structure, or (2) a grouping selected from: or (3) a grouping which comprises a phenylene radical attached directly to the tetralin ring and having In the para position (with respect to such attachment) a substituted furanyl or thiophenyl radical attached thereto directly or through oxygen and/or methylene, said furanyl or thiophenyl radical having such an electron-withdrawing atom or group as a substituent in a position forming with the furanyl or thiophenyl radical a polarisable structure. Compounds of the type (1) in which R4 contains two phenylene radicals linked essentially linearly by an aliphatic chain comprising a methylene radical or radicals and optionally at least one oxygen or sulphur atom being preferred. Also included are the processes for the preparation of such compound; rodenticidal compositions containing them; and a method for controlling rodents by applying such a composition.

  具有一般分子式的血液抗凝特性的化合物： 其中 Z 代表卤素原子，最好是氯原子，n 是 0、1 或 2，R4 代表 (1) 由直接或间接连接到四氢萘环上的亚苯基基团组成的基团，该基团在对位上(相对于这种连接) 具有一个其旋转体积基本上不超过苯基旋转体积的抽电子原子或基团，该原子或基团与所述亚苯基基团一起形成可极化结构，或 (2) 选自以下的基团： 或 (3) 由直接连接到四氢萘环上的亚苯基基团组成的基团，该基团在对位（相对于该连接）上直接或通过氧和/或亚甲基连接有取代的呋喃基或噻吩基，所述呋喃基或噻吩基在与呋喃基或噻吩基一起形成可极化结构的位置上具有作为取代基的这样的电子撤回原子或基团。优选 (1) 型化合物，其中 R4 含有两个亚苯基，这两个亚苯基通过由一个或多个亚甲基和至少一个氧原子或硫原子组成的脂肪族链基本线性连接。 此外，还包括制备此类化合物的工艺；含有此类化合物的杀鼠组合物；以及通过施用此类组合物控制啮齿动物的方法。
• US4520007A
  申请人：——

  公开号：US4520007A

  公开（公告）日：1985-05-28
• Molecularly imprinted artificial esterases with highly specific active sites and precisely installed catalytic groups
  作者：Lan Hu、Yan Zhao

  DOI：10.1039/c8ob01584h

  日期：——

  A difficult challenge in synthetic enzymes is the creation of substrate-selective active sites with accurately positioned catalytic groups.

  在合成酶中一个困难的挑战是创建具有准确定位催化基团的底物选择性活性位点。
• Ester aminolysis: new reaction series for the quantitative measurement of steric effects
  作者：DeLos F. DeTar、Claire Delahunty

  DOI：10.1021/ja00347a036

  日期：1983.5