8-(chloromethyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 262335
• 分子式: C8H9ClN4O2
• 平均质量: 228.63566
• 单一同位素质量: 228.04140323
• SMILES: c12c(c(=O)[nH]c(=O)n1C)n(c(n2)CCl)C
• Canonical SMILES: ClCc1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C8H9ClN4O2/c1-12-4(3-9)10-6-5(12)7(14)11-8(15)13(6)2/h3H2,1-2H3,(H,11,14,15)
• InChIKey: GCLQLVWIIZDYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(chloromethyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(chloromethyl)-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-(chloromethyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

登记号

• MDL号: MFCD12913136
• PubChem SID: 164318245
• PubChem CID: 271288

理论计算性质

• Acid pKa: 9.263299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10898718
• LogD (pH = 7.4): -0.11475445
• Log P: -0.108913116
• 摩尔折射率: 54.1284 cm^3
• 极化性: 19.790638 Å^3
• 极化表面积: 67.23 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

• 熔点: 269 - 271°C
• 疏水性(logP): -0.11

产品相关信息

• 纯度: 95%