2,2-dimethyl propyl p-aminobenzoate | 18144-42-8

• 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: 2,2-dimethyl propyl p-aminobenzoate
• 英文别名: neopentyl p-aminobenzoate；p-Aminobenzoesaeure-tert-amylester；4-Aminobenzoesaeureneopentylester；2,2-Dimethylpropyl 4-aminobenzoate
• CAS: 18144-42-8
• 化学式: C₁₂H₁₇NO₂
• 分子量: 207.272
• InChiKey: KREZZBLXIWAQOG-UHFFFAOYSA-N

物化性质

• 沸点：
  336.8±15.0 °C(Predicted)
• 密度：
  1.059±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl propyl p-aminobenzoate 、 4-氨基-2,6-二氯嘧啶-5-甲醛 在 三氟乙酸 作用下， 以 2,2,2-三氟乙醇 为溶剂， 反应 48.0h， 以35%的产率得到neopentyl 4-(4-amino-6-chloro-5-formylpyrimidin-2-ylamino)benzoate
  参考文献：
  名称：

  Synthesis and biological evaluation of 5-substituted O4-alkylpyrimidines as CDK2 inhibitors

  摘要：

  我们对一系列 5-取代的 O4-烷基嘧啶的 CDK2 抑制结构-活性关系进行了探索。在 2,6-二氨基嘧啶系列中，5-取代基的变化证实了 5-亚硝基取代基是最佳的，并表明 5-甲酰基和 5-乙酰基取代基在该位置上也是可以容忍的。一系列 O4-烷基-N2-芳基-5-取代的 6-氨基嘧啶揭示了有趣的结构-活性关系。在 5-亚硝基系列中，最佳的 O4-烷基取代基是环己基甲基或仲丁基，再加上一个 2-甲磺酰基。相比之下，在 N2-芳基磺酰胺-5-甲酰基系列中，环己基甲基化合物的活性相对低于仲丁基衍生物（22j，(R)-4-(4-氨基-6-仲丁氧基-5-醛基嘧啶-2-基氨基)苯磺酰胺；CDK2 IC50 = 0.8 nM）。同样，在 N2-芳基磺酰胺-5-（羟基亚氨基甲基）系列中，O4-仲丁基取代基比环己基甲基取代基具有更强的效力（23c，(rac)-4-(4-氨基-6-仲丁氧基-5-(羟基亚氨基甲基)嘧啶-2-基氨基)苯磺酰胺；CDK2 IC50 = 7.4 nM）。5- 甲酰基衍生物对 CDK2 的选择性高于 CDK 家族的其他成员，对肿瘤细胞具有生长抑制作用（例如 22j，GI50 = 0.57 μM）。

  DOI：

  10.1039/b925481a
• 作为产物：
  描述：

  新戊醇 在 palladium on activated charcoal 氢气 作用下， 以 吡啶 、 乙醚 、 环己烷 为溶剂， 反应 4.0h， 生成 2,2-dimethyl propyl p-aminobenzoate
  参考文献：
  名称：

  The effect ofpara-substitution on the mass spectra of arylsulphonate esters of neopentanol

  摘要：

  AbstractThe mass spectra of several para‐substituted benzenesulfonic and benzoic esters of unlabelled and 1,1‐d2‐neopentyl alcohol are examined and compared. Evidence is presented of migration of the aryl group from the sulfur to an oxygen atom in the molecular ions of the sulfonic esters. The nature of the fragmentation processes and the occurrence of metastable ions for these processes are both much more dependent upon the polarity of the para substituent in the case of the sulfonates than for the benzoates. Elimination of C5H10 occurs from the molecular ion of the p‐methoxysulfonate with transfer to the residual ion of a hydrogen atom selected randomly from the alkyl fragment, while in the case of the p‐aminosulfonate, incomplete randomization is demonstrated.

  DOI：

  10.1002/oms.1210201210

文献信息

• Effects of Branching of the Ester Alkyl Chain on the Mesomorphic Properties of Alkyl 4-[4-(4-Substituted benzoyloxy)benzylideneamino]benzoates
  作者：Hiroyuki Matsuzaki、Yoshio Matsunaga

  DOI：10.1246/bcsj.63.2300

  日期：1990.8

  The mesomorphic properties of five homologous series of alkyl 4-[4-(4-X-substituted benzoyloxy)benzylideneamino]benzoates, where X=CN,NO2, CH3, Cl, and CH3COO, have been studied. The ester alkyl groups employed were the following eleven types: ethyl and propyl and their mono-, di-, and trimethyl-substituted ones. Although the introduction of the first branching methyl group to the ester alkyl chain depresses the nematic stability, the second and/or third groups may either further depress or enhance the stability, depending upon the nature of the substituent X. While all of the members of the cyano and nitro derivatives are purely nematogenic, many members of the other three series display a smectic A phase, as well as a nematic phase. In addition to the above-mentioned esters, the butyl, pentyl, and their monomethyl-substituted esters were examined in order to demonstrate that the effects on the thermal stability of the smectic A phase of the branching of the ester alkyl chain and those of the substituent X are also interdependent.

  五个同系物系列的烷基4-[4-(4-X取代苯甲氧基)苯亚胺]苯甲酸酯的介质相性质进行了研究，其中X=CN，NO2，CH3，Cl和CH3COO。所采用的酯烷基有以下十一种类型：乙基、丙基及其单、双、三甲基取代物。尽管向酯烷基链引入第一个分枝甲基会降低向列相的稳定性，但第二个和/或第三个取代基可能会进一步降低或增强稳定性，这取决于取代基X的性质。虽然所有的氰基和硝基衍生物都是纯粹的向列液晶，但其他三类中的许多成员显示出层状A相，以及向列相。除了上述酯类之外，还检查了丁基、戊基及其单甲基取代的酯，以证明酯烷基链的分枝及取代基X对层状A相热稳定性的影响也是相互依存的。
• Benzopyran compound and use of the same
  申请人：MITSUI TOATSU CHEMICALS, Inc.

  公开号：EP0635504A1

  公开（公告）日：1995-01-25

  The invention is a 2H-1-benzopyran-2-on compound represented by the formula (1) : and a colorless ultraviolet absorber consisting of the compound, and a thermoplastic resin composition and formed article comprising said ultraviolet absorber, and can provide a thermoplastic resin composition and a formed article of the composition which have excellent heat stability and sublimation resistance, comprise a non-coloring ultraviolet absorber, and are excellent in ultraviolet barrier property.

  本发明是一种由式（1）表示的 2H-1-苯并吡喃-2-酮化合物： 和由该化合物组成的无色紫外线吸收剂，以及包含所述紫外线吸收剂的热塑性树脂组合物和成型品，可提供热稳定性和抗升华性优异、包含无色紫外线吸收剂、紫外线阻隔性优异的热塑性树脂组合物和由该组合物制成的成型品。
• Effects of Branching of the Alkyl Chain on the Liquid Crystalline Properties of N-(<i>p</i>-Phenylbenzylidene)-<i>p</i>-Alkoxycarbonylanilines
  作者：Y. Matsunaga、N. Miyajima

  DOI：10.1080/00268948408070437

  日期：1984.3
• COMPOSITION COMPRISING A SCREENING AGENT OF THE LIPOPHILIC 2-HYDROXYBENZOPHENONE TYPE AND A SILICON-COMPRISING S-TRIAZINE SUBSTITUTED BY AT LEAST TWO ALKYLAMINOBENZOATE GROUPS
  申请人：Richard Herve

  公开号：US20120201767A1

  公开（公告）日：2012-08-09

  The present invention relates to a composition comprising, in a cosmetically acceptable carrier, at least one UV screening system, characterized in that it comprises: (i) at least one screening agent of lipophilic hydroxybenzophenone type; (ii) at least one silicon-comprising s-triazine of formula (III) substituted by at least two alkylaminobenzoate groups. The present invention also relates to a composition comprising, in a cosmetically acceptable carrier, at least one UV screening system, characterized in that it comprises: (i) at least one dibenzoylmethane derivative; (ii) at one UV screening agent of lipophilic 2-hydroxybenzophenone type; and (iii) at least one silicon-comprising s-triazine substituted by at least two alkylaminobenzoate groups of formula (III). The present invention also relates to a method for the photostabilization with regard to radiation of at least one screening agent of the type derived from dibenzoylmethane by an effective amount of at least one UV screening agent of lipophilic 2-hydroxybenzophenone type as defined in the preceding claims and of at least one silicon-comprising s-triazine substituted by at least two aminobenzoate groups of formula (III).
• US5482986A
  申请人：——

  公开号：US5482986A

  公开（公告）日：1996-01-09