N,N-diethyl-1-methanesulfonylformamide

• ChemBase编号: 173555
• 分子式: C6H13NO3S
• 平均质量: 179.23732
• 单一同位素质量: 179.06161428
• SMILES: CCN(C(=O)S(=O)(=O)C)CC
• Canonical SMILES: CCN(C(=O)S(=O)(=O)C)CC
• InChI: InChI=1S/C6H13NO3S/c1-4-7(5-2)6(8)11(3,9)10/h4-5H2,1-3H3
• InChIKey: XRFGLFAEBISDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-methanesulfonylformamide
• IUPAC传统名: N,N-diethyl-1-methanesulfonylformamide
• 别名: N,N-Diethyl-1-(methylsulfonyl)formamide; S-Methyl-N,N-diethylthiocarbamate Sulfone

登记号

• CAS号: 155514-79-7
• PubChem SID: 164229465
• PubChem CID: 3552889

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25204936
• LogD (pH = 7.4): -0.25204936
• Log P: -0.25204936
• 摩尔折射率: 42.9205 cm^3
• 极化性: 17.251713 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Light and Temperature Sensitive

详细说明

Toronto Research Chemicals - M301750

A dioxygenated metabolite of Disulfiram (Antabuse) capable of in vitro inactivation of liver mitochondrial aldehyde dehydrogenase (EC 1.2.1.3, ALDH) with higher reactivity than the monooxygenated sulfoxide.

参考文献

• J.C.L. Erve et al. Chem. Res. Toxicol. 2000, 13, 237-244.