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

• ChemBase编号: 105622
• 分子式: C9H15N5O4S
• 平均质量: 289.3115
• 单一同位素质量: 289.08447499
• SMILES: Nc1[n+](OS(=O)(=O)[O-])c(N)nc(c1)N1CCCCC1
• 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-(piperidin-1-yl)-1-(sulfonatooxy)pyrimidin-1-ium
• IUPAC传统名: 2,6-diamino-4-(piperidin-1-yl)-1-(sulfonatooxy)pyrimidin-1-ium
• 别名: 6-(1-Piperidinyl)-2,4-pyrimidinediamine-3-oxide Sulfate; 1,6-Dihydro-6-imino-4-(1-piperidinyl)-1-(sulfooxy)-2-pyrimidinamine; Minoxidil Sulfate; 6-1-Piperidynyl)-2,4-diaminepyrimidine-N-oxide sulfate ethylate; MINOXIDIL SUFATE; U-58838; Minoxidil sulfate salt

登记号

• CAS号: 83701-22-8
• MDL号: MFCD06248907
• PubChem SID: 162092538; 24897202
• PubChem CID: 4202

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: 26.097921 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: Acetone; DMSO
• 外观: White Solid
• 熔点: 175-180°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer; Room Temperature (15-30°C)
• 保存注意事项: Light Sensitive - Protect from Light, Store in Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: >99%
• Empirical Formula (Hill Notation): C9H15N5O4S

详细说明

MP Biomedicals - 02193555

Ethylated
Water-Soluble
Purity: >99%
Minoxidil metabolite.

Sigma Aldrich - M7920

Other Notes
Active metabolite of minoxidil.

Toronto Research Chemicals - 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

• Nakaya, Y., et al.: J. Dermatol. Sci., 7 (Suppl.), S104-S108 (1994)
• Ohtsuyama, M., et al.: J. Pharmacol. Exp. Ther., 269(1994)
• 823 (1994)
• Andersson, K.E., et al.: Pharmacol. Toxicol., 70, 244 (1994)
• Bray, K.M., et al.: J. Biol. Chem., 267, 11689 (1994)