diethyl sulfanyl(sulfanylidene)phosphonite amine

• ChemBase编号: 148762
• 分子式: C4H14NO2PS2
• 平均质量: 203.263221
• 单一同位素质量: 203.02035732
• SMILES: CCOP(=S)(OCC)S.N
• Canonical SMILES: CCOP(=S)(OCC)S.N
• InChI: InChI=1S/C4H11O2PS2.H3N/c1-3-5-7(8,9)6-4-2;/h3-4H2,1-2H3,(H,8,9);1H3
• InChIKey: HFRHTRKMBOQLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl sulfanyl(sulfanylidene)phosphonite amine
• IUPAC传统名: O,O-diethyl dithiophosphate amine
• 别名: 二乙基二硫代磷酸 铵盐; Diethyl dithiophosphate ammonium salt; Phosphorodithioic Acid O,O-Diethyl Ester Ammonium Salt; Ammonium Ethyl Phosphorodithioate; Ammonium O,O-Diethyl Dithiophosphate; Ammonium O,O-Diethyl Phosphorodithioate; Ammonium Di-O-ethyl Dithiophosphate; Ammonium Diethyldithiophosphate; NF 133; O,O-Diethyl Ammonium Phosphorodithioate; O,O-Diethylphosphorodithioic Acid Ammonium Salt; O,O-Diethyl Dithiophosphate Ammonium Salt

登记号

• CAS号: 1068-22-0
• EC号: 213-942-4
• MDL号: MFCD00012635
• PubChem SID: 162242937; 24850688
• PubChem CID: 12614240

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

• 熔点: 164-166 °C(lit.)

安全信息

• RTECS编号: BP8145000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• 线性分子式: (C2H5O)2P(S)SNH4

详细说明

Sigma Aldrich - 177792

包装
100 g in poly bottle

Toronto Research Chemicals - 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)