1-羟基-3-(4-羟基苯基)丙烷-2-酮 | 29515-28-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 1-羟基-3-(4-羟基苯基)丙烷-2-酮
• 英文名称: 1-Hydroxy-3-(4-hydroxyphenyl)-propan-2-one
• 英文别名: 3-Hydroxy-1-<4-hydroxy-phenyl>-2-oxo-propan；p-Hydroxybenzylhydroxymethylketon；1-Hydroxy-3-(4-hydroxyphenyl)propan-2-one
• CAS: 29515-28-4
• 化学式: C₉H₁₀O₃
• 分子量: 166.177
• InChiKey: CDMBZQCJSOFJDN-UHFFFAOYSA-N

物化性质

• 沸点：
  340.9±22.0 °C(Predicted)
• 密度：
  1.260±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-羟基-3-(4-羟基苯基)丙烷-2-酮 在 [双(三氟乙酰氧基)碘]苯 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 0.5h， 以43%的产率得到1-Oxa-spiro[4.5]deca-6,9-diene-3,8-dione
  参考文献：
  名称：

  New Cyclohexadienone Derivatives: Preparation and Chiral Discrimination in High-Pressure Diels-Alder Cycloadditions

  摘要：

  A wide range of cyclohexadienones has been synthesised in order to study their reactivity and their regio- and stereoselectivity with the enantiopure diene 1 under high-pressure conditions. Computational investigations were used to point out some parameters which affect the reactivity in this high chiral discrimination process. In addition, the resulting [4+2] cycloadducts allowed the preparation of new polyfunctional cyclohexenone derivatives.

  DOI：

  10.1002/1521-3765(20010601)7:11<2349::aid-chem23490>3.0.co;2-c
• 作为产物：
  描述：

  4-乙酰氧基苯乙酸 在 草酰氯 、 碳酸氢钠 、 sodium carbonate 、 N,N-二甲基甲酰胺 作用下， 以 甲醇 、 乙醚 、 二氯甲烷 、 氯仿 为溶剂， 反应 5.0h， 生成 1-羟基-3-(4-羟基苯基)丙烷-2-酮
  参考文献：
  名称：

  New Cyclohexadienone Derivatives: Preparation and Chiral Discrimination in High-Pressure Diels-Alder Cycloadditions

  摘要：

  A wide range of cyclohexadienones has been synthesised in order to study their reactivity and their regio- and stereoselectivity with the enantiopure diene 1 under high-pressure conditions. Computational investigations were used to point out some parameters which affect the reactivity in this high chiral discrimination process. In addition, the resulting [4+2] cycloadducts allowed the preparation of new polyfunctional cyclohexenone derivatives.

  DOI：

  10.1002/1521-3765(20010601)7:11<2349::aid-chem23490>3.0.co;2-c

文献信息

• [EN] A NOVEL METHOD FOR SYNTHESIS OF OPTICALLY PURE BETA-AMINO ALCOHOLS<br/>[FR] NOUVEAU PROCÉDÉ DE SYNTHÈSE DE BÊTA-AMINO ALCOOLS OPTIQUEMENT PURS
  申请人：EMBIO LTD

  公开号：WO2015198108A1

  公开（公告）日：2015-12-30

  A method for the preparation of β-amino alcohol of formula (III) in which R1 is Ph, (substituted) Ph, R2 is C1-8 alkyl or C4-6 cyclo alkyl, R3 = R4R5CHNH2 where, R4 = H, C1-8 alkyl, C4-6 cyclo alkyl, or - COOR6 (R6=C1-C8 alkyl); R5 = (subst) aryl], the method including subjecting an α-hydroxy ketone of formula (I) in which R1 and R2 are as defined above is reacted with a chiral amine of formula R3NH2 where R3 = R4R5CH- where, R4 = H, C1-8 alkyl, C4-6 cycloalkyl, or - COOR6 (R6=C1-8 alkyl), R5 = (subst) aryl] to produce a compound of formula (II) in which R1, R2 and R3 are as defined above, followed by reduction to form the compound of formula (III).

  一种制备β-氨基醇的方法，其化学式为(III)，其中R1为苯基、(取代)苯基，R2为C1-8烷基或C4-6环烷基，R3 = R4R5CHNH2，其中，R4 = H、C1-8烷基、C4-6环烷基或-COOR6 (R6=C1-C8烷基)；R5 = (取代)芳基]。该方法包括将化学式为(I)的α-羟基酮，其中R1和R2如上定义，与具有化学式R3NH2的手性胺反应，其中R3 = R4R5CH-，其中，R4 = H、C1-8烷基、C4-6环烷基或-COOR6 (R6=C1-8烷基)，R5 = (取代)芳基]，以生成化学式为(II)的化合物，其中R1、R2和R3如上定义，随后还包括还原以形成化学式为(III)的化合物。
• Lundquist,K., Acta Chemica Scandinavica (1947), 1970, vol. 24, p. 889 - 907
  作者：Lundquist,K.

  DOI：——

  日期：——
• A NOVEL METHOD FOR SYNTHESIS OF OPTICALLY PURE BETA-AMINO ALCOHOLS
  申请人：Embio Limited

  公开号：EP3160937A1

  公开（公告）日：2017-05-03
• BIPHENYL COMPOUNDS FOR USE IN TREATING MALARIA AND OTHER PARASITIC DISORDERS
  申请人：Manstein Dietmar

  公开号：US20150274637A1

  公开（公告）日：2015-10-01

  The present invention relates to a compound of formula (I) as defined herein.
• US9499471B2
  申请人：——

  公开号：US9499471B2

  公开（公告）日：2016-11-22