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

• ChemBase编号: 167272
• 分子式: C16H24NO4P
• 平均质量: 325.339821
• 单一同位素质量: 325.14429488
• SMILES: C1=[N+](C(CC1)(P(=O)(OCC)OCC)CCc1ccccc1)[O-]
• Canonical SMILES: CCOP(=O)(C1(CCc2ccccc2)CCC=[N+]1[O-])OCC
• InChI: InChI=1S/C16H24NO4P/c1-3-20-22(19,21-4-2)16(12-8-14-17(16)18)13-11-15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3
• InChIKey: YXULNBGZSYFARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethoxyphosphoryl)-2-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-olate
• IUPAC传统名: 2-(diethoxyphosphoryl)-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium-1-olate
• 别名: [3,4-Dihydro-1-oxido-2-(2-phenylethyl)-2H-pyrrol-2-yl]phosphonic Acid Diethyl Ester; DEPPEPO; 2-(Diethoxyphosphoryl)-2-phenethyl-3,4-dihydro-2H-pyrrole 1-Oxide

登记号

• CAS号: 436099-08-0
• PubChem SID: 162261405
• PubChem CID: 3504416

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3000147
• LogD (pH = 7.4): 2.3000147
• Log P: 2.3000147
• 摩尔折射率: 88.1013 cm^3
• 极化性: 33.912903 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 59-63°C

安全信息

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

详细说明

Toronto Research Chemicals - D442070

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

参考文献

• Xu, Y-K., et al.: J. Org. Chem., 67, 7624 (2992)