3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 70701
• 分子式: C9H12N4O2
• 平均质量: 208.21718
• 单一同位素质量: 208.09602564
• SMILES: n1(cnc2n(c(=O)[nH]c(=O)c12)C)CCC
• Canonical SMILES: CCCn1cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
• InChIKey: MHNVSFOURBQRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3-methyl-7-propyl-1H-purine-2,6-dione
• 别名: 3-Methyl-7-propylxanthine; 3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione; 3-Methyl-7-n-propylxanthine; 3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

登记号

• CAS号: 55242-64-3
• MDL号: MFCD02089337
• PubChem SID: 162036414
• PubChem CID: 3314397

理论计算性质

• Acid pKa: 9.275684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10993659
• LogD (pH = 7.4): 0.10433049
• Log P: 0.110008694
• 摩尔折射率: 54.2071 cm^3
• 极化性: 19.687004 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 256 - 258°C
• 疏水性(logP): 0.386

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - M326013

A xanthine derivative used in hair tonics compositions and as intermediate for vasodilator propentofylline.

参考文献

• Ohsaki, T., et al.: Chem. Pharma. Bull., 36, 877 (1988)