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2-{[(2,2-二甲基-1,3-二氧杂烷-4-基)甲氧基]羰基}苯甲酸 | 40630-71-5

中文名称
2-{[(2,2-二甲基-1,3-二氧杂烷-4-基)甲氧基]羰基}苯甲酸
中文别名
——
英文名称
isopropylidene glycerol 2-carboxybenzoate
英文别名
isopropylideneglycerol hydrogen phthalate;2,3-Dimethylmethylendioxy)propyl-monophthalat;2-(((2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy)carbonyl)benzoic acid;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxycarbonyl]benzoic acid
2-{[(2,2-二甲基-1,3-二氧杂烷-4-基)甲氧基]羰基}苯甲酸化学式
CAS
40630-71-5
化学式
C14H16O6
mdl
——
分子量
280.277
InChiKey
PCLHPOXWGFYRRM-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    427.2±30.0 °C(Predicted)
  • 密度:
    1.245±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.6
  • 重原子数:
    20
  • 可旋转键数:
    5
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.43
  • 拓扑面积:
    82.1
  • 氢给体数:
    1
  • 氢受体数:
    6

上下游信息

  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    参考文献:
    名称:
    Isopropylidene glycerol hydrogen phthalate: a new resolving agent. Application to the resolution of 1-arylethylamines
    摘要:
    Hydrogen phthalates of (R)- and (S)-isopropylidene glycerol, obtainable from racemic isopropylidene glycerol by reaction with phthalic anhydride and successive resolution with (S)- and (R)-1-phenylethylamine or, alternatively, from (R)-and (S)-isopropylidene glycerol, were regarded as potential new resolving agents. A range of important 1-arylethylamines was selected to test their resolving capability In particular, trial resolutions were carried out using equivalent amounts of racemic amine and hydrogen phthalate of (R)isopropylidene glycerol. The salts of the S isomers selectively crystallized from methanol or 2-propanol allowing to recover the (S)-1-arylethylamines in high chemical and optical yields. Copyright (C) 1996 Elsevier Science Ltd
    DOI:
    10.1016/0957-4166(96)00117-6
  • 作为产物:
    参考文献:
    名称:
    MAIN, B. G.;BARLOW, J. J.
    摘要:
    DOI:
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文献信息

  • Synthesis of (R)- and (S)-isopropylidene glycerol
    作者:Marco Pallavicini、Ermanno Valoti、Luigi Villa、Oreste Piccolo
    DOI:10.1016/s0957-4166(00)80470-x
    日期:1994.1
    The preparation of (R)- and (S)-isopropylidene glycerol 1 of high enantiomeric excess (> 98%) was accomplished through salt formation between their hydrogen phthalates with (S)- and (R)-1-methylbenzylamine [MBA] respectively, selective crystallization of these salts and subsequent regeneration of optically active compounds 1 by saponification. The progress of resolution was followed by HPLC analysis
    高对映体过量(> 98%)的(R)-和(S)-异亚丙基甘油1的制备是通过在邻苯二甲酸氢盐分别与(S)-和(R)-1-甲基苄胺[MBA]之间形成盐来完成的这些盐的选择性结晶,然后通过皂化作用使光学活性化合物1再生。在通过重氮甲烷将邻苯二甲酸氢盐转化为相应的单甲基酯后,在Chiralcel OJ上进行HPLC分析,追踪分离的进展。
  • Reciprocal resolutions between 1-phenylethylamine and carboxyesters of isopropylidene glycerol: improvement of the method by replacing mono-phthalate with 3-carboxy-2-naphthoate
    作者:Marco Pallavicini、Ermanno Valoti、Luigi Villa、Oreste Piccolo
    DOI:10.1016/s0957-4166(01)00439-6
    日期:2001.9
    A novel resolving agent, isopropylidene glycerol 3-carboxy-2-naphthoate 2, was designed on the basis of the consideration that replacement of phenyl group with a naphthyl group would improve the resolving ability of isopropylidene glycerol hydrogen phthalate 1 while also conferring more suitable physicochemical properties for such a specific use. Indeed, 1-phenylethylamine 4 was resolved by 2 more efficiently than by I (respective resolution efficiencies, (S) 0.88 and 0.81), while 1 and 2 were resolved by 4 with S ranging between 0.54 and 0.59. Furthermore, 2 is a solid, whereas 1 is a viscous oil, and its recovery at the end of the resolution procedure is easier than that of 1. In order to understand the chiral discrimination mechanism of the two reciprocal resolutions, the binary melting point phase diagrams of the four diastereomeric systems (S)-2.(S)-4/(S)-2.(R)-4, (S)-2.(S)-4/(R)-2.(S)-4, (S)-1.(S)-4/(S)-1.(R)-4 and (S)-1.(S)-4/(R)-1.(S)-4 were determined. The first two systems form ideal conglomerates, characterised by identical diagrams, in which the eutectic corresponds to a 0.10 molar ratio of (S)-2-(S)-4. The same behaviour was shown by the other two systems, whose eutectics, however, correspond to a 0.18 molar ratio of (S)-1.(S)-4. On the basis of the present results, which indicate an excellent resolution ability of 2 for 4, the application of this new acid to the resolution of other 1-arylalkylamines seems to have very good prospects, worthy of investigation. (C) 2001 Elsevier Science Ltd. All rights reserved.
  • MAIN, B. G.;BARLOW, J. J.
    作者:MAIN, B. G.、BARLOW, J. J.
    DOI:——
    日期:——
  • Isopropylidene glycerol hydrogen phthalate: a new resolving agent. Application to the resolution of 1-arylethylamines
    作者:Marco Pallavicini、Ermanno Valoti、Luigi Villa、Oreste Piccolo
    DOI:10.1016/0957-4166(96)00117-6
    日期:1996.4
    Hydrogen phthalates of (R)- and (S)-isopropylidene glycerol, obtainable from racemic isopropylidene glycerol by reaction with phthalic anhydride and successive resolution with (S)- and (R)-1-phenylethylamine or, alternatively, from (R)-and (S)-isopropylidene glycerol, were regarded as potential new resolving agents. A range of important 1-arylethylamines was selected to test their resolving capability In particular, trial resolutions were carried out using equivalent amounts of racemic amine and hydrogen phthalate of (R)isopropylidene glycerol. The salts of the S isomers selectively crystallized from methanol or 2-propanol allowing to recover the (S)-1-arylethylamines in high chemical and optical yields. Copyright (C) 1996 Elsevier Science Ltd
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