7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 168765
• 分子式: C9H12N4O2
• 平均质量: 208.21718
• 单一同位素质量: 208.09602564
• SMILES: c1(=O)n(c(=O)c2c(n1C)ncn2CC)C
• Canonical SMILES: CCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H12N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h5H,4H2,1-3H3
• InChIKey: RPOQNHMXOPWCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 7-ethyl-1,3-dimethylpurine-2,6-dione
• 别名: 7-Ethyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; 7-Ethyl-1,3-dimethylxanthine; 7-Ethyltheophylline; Ethyltheophylline; NSC 515485; 7-Ethyl Theophylline

登记号

• CAS号: 23043-88-1
• PubChem SID: 162262897
• PubChem CID: 89976

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18883778
• LogD (pH = 7.4): -0.18883763
• Log P: -0.18883763
• 摩尔折射率: 54.5798 cm^3
• 极化性: 19.686897 Å^3
• 极化表面积: 58.44 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: Chloroform; Dichloromethane
• 外观: White Crystalline Solid
• 熔点: 148-150°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - E926675

A 7-substituted Theophylline; a Xanthine analog.