N-[(2,4-dinitrophenoxy)imino]-4-[ethoxy(oxo)methane]piperazin-1-imine oxide

• ChemBase编号: 154353
• 分子式: C13H16N6O8
• 平均质量: 384.30154
• 单一同位素质量: 384.1029615
• SMILES: CCOC(=O)N1CCN(CC1)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-]
• Canonical SMILES: CCOC(=O)N1CCN(CC1)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-]
• InChI: InChI=1S/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3
• InChIKey: DNJRNBYZLPKSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dinitrophenoxy)imino]-4-[ethoxy(oxo)methane]piperazin-1-imine oxide
• IUPAC传统名: N-(2,4-dinitrophenoxyimino)-4-[ethoxy(oxo)methane]piperazin-1-imine oxide
• 别名: O2-(2,4-Dinitrophenyl) 1-[(4-ethoxycarbonyl)piperazin-1-yl]diazen-1-ium-1,2-diolate; JS-K

登记号

• CAS号: 205432-12-8
• MDL号: MFCD06407868
• PubChem SID: 24724519; 162248492
• PubChem CID: 9572720

理论计算性质

• Acid pKa: 18.885544
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -0.020593729
• LogD (pH = 7.4): 0.0071236766
• Log P: 0.007653562
• 摩尔折射率: 92.2363 cm^3
• 极化性: 33.118534 Å^3
• 极化表面积: 174.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble9.3 mg/mL; H2O: insoluble

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97%
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C13H16N6O8

详细说明

Sigma Aldrich - J4137

Biochem/physiol Actions
Nitric oxide donor; antiproliferative.
Legal Information
Covered by US Patent No 6,610,660