2-(diethoxyphosphoryl)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate

• ChemBase编号: 167270
• 分子式: C9H18NO4P
• 平均质量: 235.217281
• 单一同位素质量: 235.09734469
• SMILES: C1=[N+](C(CC1)(P(=O)(OCC)OCC)C)[O-]
• Canonical SMILES: CCOP(=O)(C1(C)CCC=[N+]1[O-])OCC
• InChI: InChI=1S/C9H18NO4P/c1-4-13-15(12,14-5-2)9(3)7-6-8-10(9)11/h8H,4-7H2,1-3H3
• InChIKey: OKCDBZSDRSXFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethoxyphosphoryl)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate
• IUPAC传统名: 2-(diethoxyphosphoryl)-2-methyl-3,4-dihydropyrrol-1-ium-1-olate
• 别名: P-(3,4-Dihydro-2-methyl-1-oxido-2H-pyrrol-2-yl)phosphonic Acid Diethyl Ester; DEPMPO; 5-(Diethoxyphosphoryl)-5-methyl-1-pyrroline-N-oxide

登记号

• CAS号: 157230-67-6
• PubChem SID: 162261403
• PubChem CID: 119606

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.128797
• LogD (pH = 7.4): 0.128797
• Log P: 0.128797
• 摩尔折射率: 58.9365 cm^3
• 极化性: 22.57044 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - D442000

A spin trap useful as a probe for free radical formation during myocardial ischemia/reperfusion injury. An analogue of DMPO.

参考文献

• Frejaville, C., et al.: J. Med. Chem., 38, 258 (1995)