bis(1,2-13C2)ethyl sulfanyl(sulfanylidene)phosphonite amine

• ChemBase编号: 167337
• 分子式: C4H14NO2PS2
• 平均质量: 207.23384035
• 单一同位素质量: 207.03377668
• SMILES: P(=S)(S)(O[13CH2][13CH3])O[13CH2][13CH3].N
• Canonical SMILES: [13CH3][13CH2]OP(=S)(O[13CH2][13CH3])S.N
• InChI: InChI=1S/C4H11O2PS2.H3N/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);1H3/i1+1,2+1,3+1,4+1
• InChIKey: HFRHTRKMBOQLLL-UJNKEPEOSA-N

名称和登记号

名称

• IUPAC标准名: bis(1,2-^1^3C₂)ethyl sulfanyl(sulfanylidene)phosphonite amine
• IUPAC传统名: bis(1,2-^1^3C₂)ethyl sulfanyl(sulfanylidene)phosphonite amine
• 别名: Phosphorodithioic Acid O,O-Diethyl Ester-13C4 Ammonium Salt; Ammonium Ethyl Phosphorodithioate-13C4; Ammonium O,O-Diethyl Dithiophosphate-13C4; Ammonium O,O-Diethyl Phosphorodithioate-13C4; Ammonium Di-O-ethyl Dithiophosphate-13C4; Ammonium Diethyldithiophosphate-13C4; NF 133-13C4; O,O-Diethyl Ammonium Phosphorodithioate-13C4; O,O-Diethylphosphorodithioic Acid-13C4 Ammonium Salt; O,O-Diethyl Dithiophosphate-13C4 Ammonium Salt

登记号

• PubChem SID: 162261470
• PubChem CID: 71316053

理论计算性质

• Acid pKa: 1.3514
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 0.5429469
• LogD (pH = 7.4): 0.54191536
• Log P: 2.0848842
• 摩尔折射率: 45.0958 cm^3
• 极化性: 19.275204 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: 158-160°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D444267

Labelled O,O-Diethyl Dithiophosphate (D444265). Used in the synthesis of novel phosphorothioates and phosphorodithioates as cholinesterase inhibitor.

参考文献

• Millard, C., et al.: J. Neurochem., 64, 1909 (1995)
• Nicolet, Y., et al.: J. Biol. Chem., 278, 41141 (1995)
• Casida, J., et al.: Chem. Res. Toxicol., 17, 983 (1995)