5-imino-3-(morpholin-4-yl)-2,5-dihydro-1,2,3$l^{5}-oxadiazol-3-ylium-2-ide hydrochloride

• ChemBase编号: 105349
• 分子式: C6H11ClN4O2
• 平均质量: 206.63014
• 单一同位素质量: 206.05705329
• SMILES: Cl.N=c1o[n-][n+](c1)N1CCOCC1
• Canonical SMILES: N=c1o[n-][n+](c1)N1CCOCC1.Cl
• InChI: InChI=1S/C6H10N4O2.ClH/c7-6-5-10(8-12-6)9-1-3-11-4-2-9;/h5,7H,1-4H2;1H
• InChIKey: NCGICGYLBXGBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-imino-3-(morpholin-4-yl)-2,5-dihydro-1,2,3$l^{5}-oxadiazol-3-ylium-2-ide hydrochloride
• IUPAC传统名: 5-imino-3-(morpholin-4-yl)-2H-1,2,3$l^{5}-oxadiazol-3-ylium-2-ide hydrochloride
• 别名: 3-Morpholinosydnonimine; SIN-1 HYDROCHLORIDE

登记号

• CAS号: 16142-27-1
• PubChem SID: 162093833
• PubChem CID: 9859122

理论计算性质

• Acid pKa: -4.856007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.743097
• LogD (pH = 7.4): -3.3425066
• Log P: -6.5943727
• 摩尔折射率: 64.3985 cm^3
• 极化性: 15.835706 Å^3
• 极化表面积: 57.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C, Store Under Nitrogen, Protect from light
• RTECS编号: WU7687800

产品相关信息

• 纯度: ≥98%

详细说明

MP Biomedicals - 02159831

Hydrochloride
Purity: >98%
A nitric oxide (NO) donor. SIN-1 is a metabolite of molsidomine and spontaneously decomposes to nitric oxide and superoxide anion radicals.

参考文献

• Hess, D.T., et al., Nature , 366 : 562, (1993).
• Mery, P.-F., et al., J. Biol. Chem. , 268 : 26286, (1993).