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dimethyldithioarsinic acid | 65165-11-9

中文名称
——
中文别名
——
英文名称
dimethyldithioarsinic acid
英文别名
dimethyldithiolated arsinic acid;DMDTAV;Dimethyl-dithioarsinsaeure;Dithiodimethylarsinigsaeure;Dithiokakodylsaeure;dimethyl-sulfanyl-sulfanylidene-λ5-arsane
dimethyldithioarsinic acid化学式
CAS
65165-11-9
化学式
C2H7AsS2
mdl
——
分子量
170.131
InChiKey
QRLDKGZYUGGRIG-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

计算性质

  • 辛醇/水分配系数(LogP):
    1.82
  • 重原子数:
    5
  • 可旋转键数:
    0
  • 环数:
    0.0
  • sp3杂化的碳原子比例:
    1.0
  • 拓扑面积:
    33.1
  • 氢给体数:
    1
  • 氢受体数:
    2

反应信息

  • 作为产物:
    描述:
    dimethylarsino dimethyldithioarsinate 在 metal salt 作用下, 生成 dimethyldithioarsinic acid
    参考文献:
    名称:
    Bunsen, Justus Liebigs Annalen der Chemie, 1843, vol. 46, p. 47
    摘要:
    DOI:
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文献信息

  • Theoretical Calculations and Reaction Analysis on the Interaction of Pentavalent Thioarsenicals with Biorelevant Thiol Compounds
    作者:Noriyuki Suzuki、Hua Naranmandura、Seishiro Hirano、Kazuo T. Suzuki
    DOI:10.1021/tx700346z
    日期:2008.2.1
    To obtain a rational understanding of the extraordinary interaction of pentavalent thioarsenicals with biorelevant thiol compounds, we carried out ab initio calculations on related arsenic compounds and discussed the correlation between the distribution of observed arsenic species in actual reaction systems and the corresponding calculated reaction enthalpies. Previously, it was considered that pentavalent arsenicals do not form thiol conjugates. However, the dimethylmonothioarsinic acid-glutathione conjugate (DMMTA(v)-GSH) was recentry reported as the first stable conjugate of a pentavalent arsenical with a thiol compound. We carried out detailed analysis of the DMMTAv-GSH formation reaction and demonstrated that this conjugate could be formed nonenzymatically under weakly acidic conditions. On the basis of the ab initio calculations, this conjugation was an exothermic reaction (Delta H = -4.85 kcal/ mol) and gave the minimum energy point during the reaction sequence of DMMTA(v) with a thiol compound. However, in the case of dimethylarsinic acid (DMA(v)), a corresponding oxo acid to DMMTAv, conjugation with a thiol compound is an endothermic reaction (Delta H = +0.06 kcal/mol). The minimum energy point of the reaction sequence of DMAv with a thiol compound was the formation of a trivalent dimethylarsinous acid (DMA(III))-GSH conjugate. Because the formation of arsenic-sulfur bonds is one of the major mechanisms for arsenic toxicity, these energetic results could account for the extraordinary behaviors and toxicities of thioarsenicals in vivo and in vitro in comparison with those of the corresponding oxo acids.
  • Foerster,M. et al., Angewandte Chemie, 1970, vol. 82, p. 842
    作者:Foerster,M. et al.
    DOI:——
    日期:——
  • Bunsen, Justus Liebigs Annalen der Chemie, 1843, vol. 46, p. 47
    作者:Bunsen
    DOI:——
    日期:——
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