2,2-dimethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate

• ChemBase编号: 39569
• 分子式: C6H11NO
• 平均质量: 113.15764
• 单一同位素质量: 113.08406398
• SMILES: CC1(C)[N+](=CCC1)[O-]
• Canonical SMILES: [O-][N+]1=CCCC1(C)C
• InChI: InChI=1S/C6H11NO/c1-6(2)4-3-5-7(6)8/h5H,3-4H2,1-2H3
• InChIKey: VCUVETGKTILCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate
• IUPAC传统名: 2,2-dimethyl-3,4-dihydropyrrol-1-ium-1-olate
• 别名: 5,5-Dimethyl-1-pyrroline N-oxide; 5,5-Dimethyl-1-pyrroline-N-oxide; 5,5-Dimethyl-1-pyrroline N-oxide; DMPO; 3,4-Dihydro-2,2-dimethyl-2H-pyrrole N-oxide

登记号

• CAS号: 3317-61-1
• EC号: 222-011-1
• MDL号: MFCD00005279
• Beilstein号: 107603
• PubChem SID: 24278029; 161002876
• PubChem CID: 1774

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.581346
• LogD (pH = 7.4): -1.5839262
• Log P: -2.6401103
• 摩尔折射率: 34.0815 cm^3
• 极化性: 12.265093 Å^3
• 极化表面积: 26.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 8.357824

分子性质

理化性质

• 熔点: 25-29 °C(lit.); 25-29°C
• 沸点: 75 °C/0.4 mmHg(lit.); 75°C; 75°C/0.4mm
• 闪点: 203 °F; 95 °C; 95°C
• 密度: 1.015; 1.015 g/mL at 25 °C(lit.); 1.02 g/ml
• 折射率: 1.496; 1.4960; n20/D 1.496(lit.)

安全信息

• 保存条件: 0°C, Desiccate, Store Under Nitrogen, Protect from light
• 保存注意事项: IRRITANT, KEEP COLD; Irritant/Light Sensitive/Store under Argon/Store at -20°C
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97%; ≥97% (GC); 95+%; 98%
• Empirical Formula (Hill Notation): C6H11NO

详细说明

MP Biomedicals - 02152683

Density: 1.02 g/ml

Sigma Aldrich - D5766

包装
1 g in glass bottle
250 mg in glass bottle
Application
Neuroprotective agent; nitric oxide spin trap. Used to study radicals formed by enzymatic acetaldehyde oxidation. Incubation of lymphocytes with DMPO decreased DNA damage by NiCl2.