3-hydroxy-2-methyl-propionic acid ethyl ester | 89534-52-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羟基酸及其衍生物
• 英文名称: 3-hydroxy-2-methyl-propionic acid ethyl ester
• 英文别名: ethyl 2-methyl-3-hydroxypropionate；ethyl 2-(hydroxymethyl)propionate；α-Methyl-β-hydroxy-propionsaeure-aethylester；3-Hydroxy-isobuttersaeure-aethylester；α-Methyl-β-hydroxypropionsaeure-ethylester；β-Hydroxy-isobuttersaeure-aethylester；β-hydroxy-isobutyric acid ethyl ester；ethyl β-hydroxyisobutyrate；ethyl 2-(hydroxymethyl)propanoate；ethyl-hydroxy-isobutyrate；Ethyl 3-hydroxy-2-methylpropanoate
• CAS: 89534-52-1
• 化学式: C₆H₁₂O₃
• mdl: MFCD16087525
• 分子量: 132.159
• InChiKey: SLKZIPLLOLLLPQ-UHFFFAOYSA-N

物化性质

• 沸点：
  80-81 °C(Press: 10 Torr)
• 密度：
  1.024±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2918199090

反应信息

• 作为反应物：
  描述：

  3-hydroxy-2-methyl-propionic acid ethyl ester 在 氯仿 、 三溴化磷 作用下， 生成 3-溴-2-甲基丙酸乙酯
  参考文献：
  名称：

  Rydon, Journal of the Chemical Society, 1936, p. 1448

  摘要：

  DOI：
• 作为产物：
  描述：

  2-羟甲基丙烯酸乙酯 在 氢氧化钾 、 a-无水葡萄糖酯 、 At5β-StR from Arabidopsis thaliana 、 4-羟乙基哌嗪乙磺酸 作用下， 以 水 为溶剂， 反应 48.0h， 以15%的产率得到3-hydroxy-2-methyl-propionic acid ethyl ester
  参考文献：
  名称：

  Recombinant Δ^4,5-Steroid 5 β-Reductases as Biocatalysts for the Reduction of Activated CC-Double Bonds in Monocyclic and Acyclic Molecules

  摘要：

  AbstractIt was found that Δ4,5‐steroid 5β‐reductases are capable of reducing also small molecules bearing an activated CC double bond such as monocyclic enones and acyclic enoate esters. As preferred Δ4,5‐steroid 5β‐reductase (5β‐StR) for this purpose, 5β‐StR from Arabidopsis thaliana was used. In part, enzyme activities are even higher than that for progesterone. Successful preliminary biotransformations with enzymatic in situ cofactor recycling were also carried out. When using the prochiral compound isophorone as a substrate, a high enantioselective reaction course (>99% ee) was observed.

  DOI：

  10.1002/adsc.200900024

文献信息

• Fe(III) Complex Compounds For The Treatment And Prophylaxis Of Iron Deficiency Symptoms And Iron Deficiency Anemias
  申请人：Bark Thomas

  公开号：US20130109662A1

  公开（公告）日：2013-05-02

  The invention relates to iron(III) complex compounds and pharmaceutical compositions comprising them for the use as medicaments, in particular for the treatment and/or prophylaxis of iron deficiency symptoms and iron deficiency anemias.

  这项发明涉及铁（III）配合物和包括它们的药物组合物，用作药物，特别是用于治疗和/或预防缺铁症状和缺铁性贫血。
• Method and compositions for identifying anti-HIV therapeutic compounds
  申请人：GILEAD SCIENCES, INC.

  公开号：US20040121316A1

  公开（公告）日：2004-06-24

  Methods are provided for identifying anti-HIV therapeutic compounds substituted with carboxyl ester or phosphonate ester groups. Libraries of such compounds are screened optionally using the novel enzyme GS-7340 Ester Hydrolase. Compositions and methods relating to GS-7340 Ester Hydrolase also are provided.

  提供了一种鉴定含有羧酸酯或磷酸酯基团抗HIV治疗化合物的方法。可以选择使用新型酶GS-7340酯水解酶筛选这类化合物的文库。还提供了与GS-7340酯水解酶相关的组合物和方法。
• Convenient Procedure for the Indium-Mediated Hydroxymethylation of Active Bromo Compounds: Transformation of Ketones into α-Hydroxymethyl Nitroalkanes
  作者：Raquel Soengas、Amalia Estévez

  DOI：10.1055/s-0030-1258581

  日期：2010.10

  gaseous formaldehyde is described. Moreover, under these conditions, bromonitroalkanes were converted into the corresponding α-monohydroxymethylated nitroalkanes, which are precursors of the corresponding α-amino acids. Considering the easy transformation of ketones into bromonitroalkanes, this represents a method for the formal synthesis of α-amino acids from ketones.

  描述了一种非常简单、安全和有效的方法，用于在 annyarous 条件下避免使用气态甲醛的 hyaroxymethylation 或 2-溴酯和内酯。此外，在这些条件下，溴硝基烷烃转化为相应的 α-单羟甲基化硝基烷烃，它们是相应 α-氨基酸的前体。考虑到酮容易转化为溴硝基烷烃，这代表了一种从酮正式合成 α-氨基酸的方法。
• Enantioselective Reduction of 2-Methyl-3-oxopropionate by Bakers’ Yeast
  作者：Kaoru Nakamura、Takehiko Miyai、Kazutoshi Ushio、Shinzaburo Oka、Atsuyoshi Ohno

  DOI：10.1246/bcsj.61.2089

  日期：1988.6

  acid were subjected to the reduction with bakers’ yeast. Effects of size and bulkiness as well as hydrophobicity of alcohol moieties of the substrates on the enantioselectivity of the reduction were investigated. The substrates having bulky ester groups gave the (R)-hydroxy esters with high enantioselectivities. A mechanism to alter the stereoselectivity of the reduction is proposed.

  2-甲基-3-氧代丙酸的各种酯用面包酵母进行还原。研究了底物的醇部分的大小和体积以及疏水性对还原的对映选择性的影响。具有庞大酯基团的底物产生具有高对映选择性的(R)-羟基酯。提出了一种改变还原立体选择性的机制。
• 3-Arylisothiazoles and their use as herbicides
  申请人：——

  公开号：US20040023807A1

  公开（公告）日：2004-02-05

  3-Arylisothiazoles of the formula I 1 in which the variables X, Q, R 1 , R 2 , R 3 , R 4 , R 5 are as defined in claim 1, and salts thereof, and their use for controlling harmful plants, are described.

  描述了具有以下公式I1的3-芳基异噻唑，其中变量X、Q、R1、R2、R3、R4、R5如权利要求1中定义的，并且其盐及其用于控制有害植物的用途。