8-bromo-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 119373
• 分子式: C7H7BrN4O2
• 平均质量: 259.06008
• 单一同位素质量: 257.97523748
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)Br
• Canonical SMILES: Brc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
• InChIKey: SKTFQHRVFFOHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione; 8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-bromo-1,3-dimethyl-9H-purine-2,6-dione; pamabrom; 8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• 别名: 8-Bromo-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; 8-Bromotheophylline; 8-bromo-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione; 8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione; Bromotheamine; 8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

登记号

• CAS号: 10381-75-6
• MDL号: MFCD00022664
• PubChem SID: 162107550
• PubChem CID: 11808

理论计算性质

• Acid pKa: 5.575024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2553518
• LogD (pH = 7.4): 0.24961719
• Log P: 0.25542814
• 摩尔折射率: 51.2496 cm^3
• 极化性: 19.293339 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 295-297°C; 299 - 301°C
• 疏水性(logP): 0.929

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95%
• 应用领域: Cardiant

详细说明

Toronto Research Chemicals - B688150

The active component in the diuretic Diurex.