5-amino-3-(morpholin-4-yl)-1,2,3λ5-oxadiazol-3-ylium chloride

• ChemBase编号: 174826
• 分子式: C6H11ClN4O2
• 平均质量: 206.63014
• 单一同位素质量: 206.05705329
• SMILES: Nc1on[n+](c1)N1CCOCC1.[Cl-]
• Canonical SMILES: Nc1on[n+](c1)N1CCOCC1.[Cl-]
• InChI: InChI=1S/C6H11N4O2.ClH/c7-6-5-10(8-12-6)9-1-3-11-4-2-9;/h5H,1-4,7H2;1H/q+1;/p-1
• InChIKey: ZRFWHHCXSSACAW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(morpholin-4-yl)-1,2,3λ^5-oxadiazol-3-ylium chloride
• IUPAC传统名: 5-amino-3-(morpholin-4-yl)-1,2,3λ^5-oxadiazol-3-ylium chloride
• 别名: 5-Amino-3-(4-morpholinyl)-1,2,3-oxadiazolium Chloride; 3-(4-Morpholinyl)sydnone Imine Monohydrochloride; 3-Morpholinosydnone Imine Monohydrochloride; SIN-1 Chloride; Linsidomine Chlorhydrate; Linsidomine Hydrochloride; Molsidomine Impurity A; 3-Morpholino Sydnonimine Hydrochloride

登记号

• CAS号: 16142-27-1
• PubChem SID: 164230736
• PubChem CID: 197942

理论计算性质

• Acid pKa: 8.8769245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0612547
• LogD (pH = 7.4): -2.068631
• Log P: -2.0596268
• 摩尔折射率: 63.0368 cm^3
• 极化性: 15.457958 Å^3
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 187-188°C dec.

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M725000

3-Morpholinosydnonimine hydrochloride is a metabolite of the vasodilator Molsidomine (M488002) and is considered to be a peroxynitrite releasing compound. Molsidomine Impurity A.

参考文献

• Lei, S., et al.: Neruon, 8, 1087 (1992)
• Lipton, S.A., et al.: Nature, 364, 626 (1992)
• Mery, P.-F., et al.: J. Biol. Chem., 268, 26286 (1992)
• Hess., D.T. et al.: Nature, 366, 562 (1993)