3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide hydrate hydrochloride

• ChemBase编号: 134324
• 分子式: C6H11Cl2N7O2
• 平均质量: 284.10324
• 单一同位素质量: 283.03512799
• SMILES: c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N.O.Cl
• Canonical SMILES: NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.O.Cl
• InChI: InChI=1S/C6H8ClN7O.ClH.H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;/h(H4,8,9,13)(H4,10,11,14,15);1H;1H2
• InChIKey: WDZJJRLYFQNCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide hydrate hydrochloride
• IUPAC传统名: amilorida hydrate hydrochloride
• 别名: N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride hydrate; Amiloride hydrochloride hydrate

登记号

• CAS号: 2016-88-8(anhydrous)
• MDL号: MFCD03703482
• PubChem SID: 24277817; 162228601
• PubChem CID: 23581809

理论计算性质

• Acid pKa: 11.426196
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.7251268
• LogD (pH = 7.4): -0.4992728
• Log P: -0.49543247
• 摩尔折射率: 67.1812 cm^3
• 极化性: 19.563002 Å^3
• 极化表面积: 156.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL, clear, yellow-green
• 外观: yellow powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

药理学性质

• 相关基因信息: human ... ABP1(26), ACCN1(40), ACCN2(41), PLAU(5328), SCNN1A(6337), SCNN1B(6338), SCNN1D(6339), SCNN1G(6340), SLC9A1(6548), TNF(7124)mouse ... Abp1(76507), Accn1(11418), Accn2(11419), Plau(18792), Scnn1a(20276), Scnn1b(20277), Scnn1d(140501), Scnn1g(20278), Slc9a1(20544)rat ... Abp1(65029), Accn1(25364), Accn2(79123), Plau(25619), Scnn1a(25122), Scnn1b(24767), Scnn1g(24768), Slc9a1(24782)

产品相关信息

• 纯度: ≥98% (TLC)

详细说明

Sigma Aldrich - A7410

Caution
Protect from light.
Application
Amiloride is a selective T-type calcium channel blocker, an epithelial sodium channel blocker and a selective inhibitor of urokinase plasminogen activator (uPA). Amiloride has been used in a study to develop an alternative treatment for constipation.
Biochem/physiol Actions
Selective T-type calcium channel blocker and blocker of epithelial sodium channel. Selective inhibitor of urokinase plasminogen activator (uPA).