2,6-diamino-4-[(2H10)piperidin-1-yl]-1-(sulfonatooxy)pyrimidin-1-ium

• ChemBase编号: 174643
• 分子式: C9H15N5O4S
• 平均质量: 289.3115
• 单一同位素质量: 289.08447499
• SMILES: C1CCN(CC1)c1cc([n+](c(n1)N)OS(=O)(=O)[O-])N
• Canonical SMILES: Nc1cc(nc([n+]1OS(=O)(=O)[O-])N)N1CCCCC1
• InChI: InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6H,1-5H2,(H4,10,11,12,15,16,17)
• InChIKey: OEOLOEUAGSPDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[(^2H₁₀)piperidin-1-yl]-1-(sulfonatooxy)pyrimidin-1-ium
• IUPAC传统名: 2,6-diamino-4-[(^2H₁₀)piperidin-1-yl]-1-(sulfonatooxy)pyrimidin-1-ium
• 别名: 6-(1-Piperidinyl-d10)-2,4-pyrimidinediamine-3-oxide Sulfate; 1,6-Dihydro-6-imino-4-(1-piperidinyl-d10)-1-(sulfooxy)-2-pyrimidinamine; Minoxidil Sulfate-d10

登记号

• PubChem SID: 164230553
• PubChem CID: 45039942

理论计算性质

• Acid pKa: -3.068068
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7823557
• LogD (pH = 7.4): -0.7823569
• Log P: -0.7932935
• 摩尔折射率: 70.4127 cm^3
• 极化性: 26.098486 Å^3
• 极化表面积: 138.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Light Sensitive - Protect from Light, Store in Freezer

详细说明

Toronto Research Chemicals - M345102

Labelled Minoxidil sulfate (M345100). Minoxidil sulfate is the active metabolite of Minoxidil and is a potent (IC50=0.14μM) vascular smooth muscle relaxant. Minoxidil sulfate is a selective ATP-sensitive potassium channel opener.

参考文献

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• 823 (1994)
• Andersson, K.E., et al.: Pharmacol. Toxicol., 70, 244 (1994)
• Bray, K.M., et al.: J. Biol. Chem., 267, 11689 (1994)