methylthio-acetic acid sodium salt | 25591-80-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: methylthio-acetic acid sodium salt
• 英文别名: sodium 2-(methylthio)acetate；Na methyl thioglycolate；methyl sodium sulfidoacetate；Sodium (methylthio)acetate；sodium;2-methylsulfanylacetate
• CAS: 25591-80-4
• 化学式: C₃H₅O₂S*Na
• 分子量: 128.127
• InChiKey: HAMZGWQOPPLJLH-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.9
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  65.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  cobalt(II) chloride 、 methylthio-acetic acid sodium salt 在 sodium hydrogencarbonate 、 water 作用下， 以 水 为溶剂， 生成 diaquabis(methylthioacetato)cobalt(II)
  参考文献：
  名称：

  Diaquabis(methylthioacetato)cobalt(II), [Co(C3H5SO2)2(H2O)2]及其酸酐的结构和性质

  摘要：

  标题配合物的晶体和分子结构已通过 X 射线衍射法确定。晶体为三斜晶系，空间群 P\bar1, a=6.750(2), b=9.214(4), c=5.206(2) A, α=102.57(6), β=103.44(6), γ=100.70 (3)°, Z=1, DX=1.702(3), Dm=1.72(3) mg m-3, μ(Mo Kα)=1.89 mm-1，1175次反射的最终R值为0.034。分子排列有对称中心，中心钴(II)原子周围形成扭曲八面体；每个甲基硫代乙酰基配体通过硫原子和羰基氧原子配位形成螯合环，并且两个水分子也与中心金属配位。它的无定形酸酐以及其他类型的酸酐，在红外和可见光光谱中类似于双（丙基硫代乙酰基）钴 (II) 六聚体，是通过脱水过程获得的。

  DOI：

  10.1246/bcsj.54.2290
• 作为产物：
  描述：

  (3-carboxy-3-hydroxypropyl)(carboxymethyl)(methyl)sulfonium bromide 在 碳酸氢钠 作用下， 以 水 为溶剂， 反应 19.0h， 生成 2,4-dihydroxybutyric acid sodium salt 、 methylthio-acetic acid sodium salt
  参考文献：
  名称：

  METHOD FOR PREPARING 2-HYDROXYBUTYROLACTONE

  摘要：

  该发明涉及一种从化合物或其盐或其寡聚物制备2-羟基丁酸内酯（2HBL）的方法，所述化合物符合结构式（I）CH3—S—CH2CH2CR1R2R3其中R1代表HR2代表从OH; OR4和OCOR4中选择的一个基团，其中R4代表从1到10个碳原子的线性、环状、脂环或支链烷基基团，以及从6到10个碳原子的芳基基团，可选择地被从1到10个碳原子的线性或支链烷基基团、卤素和羟基、氨基、硝基和从1到10个碳原子的烷氧基组成的取代基置换; 和OSiRR′R″其中R、R′和R″分别从1到10个碳原子的线性、环状、脂环或支链烷基基团、从6到10个碳原子的芳基基团中选择，可选择地被从1到10个碳原子的线性或支链烷基基团组成的取代基或R1和R2一起代表═O，R3代表COOH或COOR5基团，其中R5代表从1到10个碳原子的线性、环状、脂环或支链烷基基团、苄基基团和苄基基团，可选择地被从1到10个碳原子的线性或支链烷基基团、卤素和羟基、氨基、硝基和从1到10个碳原子的烷氧基组成的取代基置换，或R3代表氰基，按照该方法获得所述化合物的烷基硫盐，所述烷基硫盐符合结构式（II）[CH3][CH2CH2CR1R2CR3][CR6R7R8]S+X−其中R1、R2和R3具有上述定义，R6和R7分别从H、从1到10个碳原子的线性、环状、脂环或支链烷基基团和从6到10个碳原子的芳基基团中选择，可选择地被从1到10个碳原子的线性或支链烷基基团、卤素和羟基、氨基、硝基和从1到10个碳原子的烷氧基组成的取代基置换; R8从H、从1到10个碳原子的线性、环状、脂环或支链烷基基团、从6到10个碳原子的芳基基团中选择，可选择地被从1到10个碳原子的线性或支链烷基基团组成的取代基，和吸引子基团，尤其是包括酸、酯、氰基团的功能中选择的基团，X代表一个反离子，然后获得的烷基硫盐被水解，2,4-二羟基丁酸或其盐被环化成2-羟基丁酸内酯。

  公开号：

  US20130204016A1

文献信息

• The Structure and Properties of the Triaquahexakis(methylthioacetato)dineodymium(III) Polymer, [Nd₂(C₃H₅SO₂)₆(H₂O)₃]<i>_n</i>, and the Same-ligand Complexes of Lanthanoid Elements
  作者：Satoshi Kondo、Mamoru Shimoi、Akira Ouchi、Toshio Takeuchi

  DOI：10.1246/bcsj.55.2840

  日期：1982.9

  The crystal and molecular structure of the title complex has been determined by the X-ray diffraction method. The crystal was triclinic, space group P\bar1, a=12.80(1), b=16.65(1), c=8.659(9) Å, α=104.6(1), β=93.7(2), γ=107.5(1)°, Z=2, DX=1.892(3), Dm=1.91(2) Mg m−3, μ(Mo Kα)=3.45 mm−1, and the final R value was 0.051 for 3577 reflections. The coordination number of both neodymium atoms is nine, although the coordinated atoms around one neodymium atom are arrayed in a tri-capped trigonal prism, and those around the other neodymium atom, in a mono-capped tetragonal antiprism. The neodymium atoms are arrayed on a linear chain bridged by the ligand; however, no metal-metal interaction is observed. The corresponding complexes of cerium(III), praseodymium(III), and europium(III) form isomorphous crystals with the title complex, but the complex of lanthanum(III) has the formula of ML3·4.5H2O (HL=(methylthio)acetic acid), and the complexes of dysprosium(III) and ytterbium(III), ML3·2H2O.

  标题复合物的晶体和分子结构已通过X射线衍射方法确定。该晶体为三斜晶系，空间群为P\bar1，a=12.80(1) Å，b=16.65(1) Å，c=8.659(9) Å，α=104.6(1)°，β=93.7(2)°，γ=107.5(1)°，Z=2，DX=1.892(3)，Dm=1.91(2) Mg m−3，μ(Mo Kα)=3.45 mm−1，最终R值为0.051，对应3577个反射。两种钕原子的配位数均为九，尽管围绕一个钕原子的配位原子排列成三帽三角棱柱，而围绕另一个钕原子的配位原子排列成单帽四角反棱柱。钕原子通过配体排列成线性链，但没有观察到金属-金属相互作用。铈(III)、镨(III)和铕(III)的相应复合物与标题复合物形成同构晶体，但镧(III)的复合物具有ML3·4.5H2O的分子式（HL=(甲硫基)乙酸），而镝(III)和镱(III)的复合物为ML3·2H2O。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Hg: MVol.B4, 1.7.1, page 1321 - 1326
  作者：

  DOI：——

  日期：——
• Hellstroem, N.; Holmberg, B., Arkiv foer Kemi, Mineralogi och Geologi, 1936, vol. 12, # 2, p. 1 - 9
  作者：Hellstroem, N.、Holmberg, B.

  DOI：——

  日期：——
• Homotropic cooperativity of cyclodextrin dimer as an artificial hydrolase
  作者：Hiroshi Ikeda、Satoshi Nishikawa、Yukinori Yamamoto、Akihiko Ueno

  DOI：10.1016/j.molcata.2010.06.005

  日期：2010.8

  Three kinds of cyclodextrin (CD) dimer (one homo-dimer of beta-CD and two types of hetero-dimer of alpha-CD and beta-CD) were synthesized as artificial hydrolases. The initial rates of the cleavage reaction of p-nitrophenyl methoxyethoxyethoxyacetate (8) by each of the three dimers were measured under the condition of excess of substrate at 25 degrees C in a pH 7.4 phosphate buffer solution. In a plot of initial rate against concentration of the substrate, the reaction with the homo-dimer (beta C beta H 5) gave a sigmoidal curve, whereas the reaction with either of the hetero-dimers gave a simple hyperbolic curve. Only beta C beta H 5 showed homotropic cooperativity, with a Hill constant of 1.8. (C) 2010 Elsevier B.V. All rights reserved.
• METHOD FOR PREPARING 2-HYDROXYBUTYROLACTONE
  申请人：Henryon Vivien

  公开号：US20130204016A1

  公开（公告）日：2013-08-08

  The invention relates to a method for preparing 2-hydroxybutyrolactone (2HBL) from a compound or its salt or its oligomers, said compound fitting formula (I) CH 3 —S—CH 2 CH 2 CR1R2R3 Wherein R1 represents H R2 represents a group selected from OH; OR4 and OCOR4 wherein R4 represents a group selected from linear, cyclic, alicyclic or branches alkyl groups having from 1 to 10 carbon atoms, and aryl groups having from 6 to 10 carbon atoms, optionally substituted with substituent(s) selected from linear or branched alkyl groups having from 1 to 10 carbon atoms, halogens and hydroxyl, amino, nitro and alkoxy groups having from 1 to 10 carbon atoms; and OSiRR′R″ wherein R, R′ and R″ are selected independently of each other from linear, cyclic, alicyclic or branched alkyl groups having from 1 to 10 carbon atoms, aryl groups having from 6 to 10 carbon atoms, optionally substituted with substituent(s) selected from linear or branched alkyl groups having from 1 to 10 carbon atoms, or R1 and R2 represent together ═O, R3 represents COOH or a COOR5 group wherein R5 represents a group selected from linear, cyclic, alicyclic or branched alkyl groups having from 1 to 10 carbon atoms, benzyl groups and benzyl groups substituted with one or two substituents selected from linear or branched alkyl groups having from 1 to 10 carbon atoms, halogens and hydroxyl, amino, nitro and alkoxy groups having from 1 to 10 carbon atoms, or R3 represents a cyano group, method according to which a sulfonium of said compound is obtained, said sulfonium fitting the formula (II) [CH 3 ][CH 2 CH 2 CR1R2CR3][CR6R7R8]S + X − wherein R1, R2 and R3 have the above definition, and R6 and R7 are selected independently of each other from H, linear, cyclic, alicyclic or branched alkyl groups having from 1 to 10 carbon atoms, and aryl groups having from 6 to 10 carbon atoms, optionally substituted with substituent(s) selected from linear or branched alkyl groups having from 1 to 10 carbon atoms, halides and hydroxyl, amino, nitro and alkoxy groups having from 1 to 10 carbon atoms; R8 is selected from H, linear, cyclic, alicyclic or branched alkyl groups having from 1 to 10 carbon atoms, aryl groups having from 6 to 10 carbon atoms, optionally substituted with substituent(s) selected from linear or branched alkyl groups having from 1 to 10 carbon atoms, and attractor groups notably those comprising a function selected from acid, ester, cyano functions and X represents a counter-ion, and the thereby obtained sulfonium is hydrolyzed and 2,4-dihydroxybutyric acid or its salt is cyclized into 2-hydroxybutyrolactone.

  该发明涉及一种从化合物或其盐或其寡聚物制备2-羟基丁酸内酯（2HBL）的方法，所述化合物符合结构式（I）CH3—S—CH2CH2CR1R2R3其中R1代表HR2代表从OH; OR4和OCOR4中选择的一个基团，其中R4代表从1到10个碳原子的线性、环状、脂环或支链烷基基团，以及从6到10个碳原子的芳基基团，可选择地被从1到10个碳原子的线性或支链烷基基团、卤素和羟基、氨基、硝基和从1到10个碳原子的烷氧基组成的取代基置换; 和OSiRR′R″其中R、R′和R″分别从1到10个碳原子的线性、环状、脂环或支链烷基基团、从6到10个碳原子的芳基基团中选择，可选择地被从1到10个碳原子的线性或支链烷基基团组成的取代基或R1和R2一起代表═O，R3代表COOH或COOR5基团，其中R5代表从1到10个碳原子的线性、环状、脂环或支链烷基基团、苄基基团和苄基基团，可选择地被从1到10个碳原子的线性或支链烷基基团、卤素和羟基、氨基、硝基和从1到10个碳原子的烷氧基组成的取代基置换，或R3代表氰基，按照该方法获得所述化合物的烷基硫盐，所述烷基硫盐符合结构式（II）[CH3][CH2CH2CR1R2CR3][CR6R7R8]S+X−其中R1、R2和R3具有上述定义，R6和R7分别从H、从1到10个碳原子的线性、环状、脂环或支链烷基基团和从6到10个碳原子的芳基基团中选择，可选择地被从1到10个碳原子的线性或支链烷基基团、卤素和羟基、氨基、硝基和从1到10个碳原子的烷氧基组成的取代基置换; R8从H、从1到10个碳原子的线性、环状、脂环或支链烷基基团、从6到10个碳原子的芳基基团中选择，可选择地被从1到10个碳原子的线性或支链烷基基团组成的取代基，和吸引子基团，尤其是包括酸、酯、氰基团的功能中选择的基团，X代表一个反离子，然后获得的烷基硫盐被水解，2,4-二羟基丁酸或其盐被环化成2-羟基丁酸内酯。