6-hydrazinyl-9H-purine

• ChemBase编号: 120281
• 分子式: C5H6N6
• 平均质量: 150.14134
• 单一同位素质量: 150.06539422
• SMILES: c12c(ncnc1[nH]cn2)NN
• Canonical SMILES: NNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C5H6N6/c6-11-5-3-4(8-1-7-3)9-2-10-5/h1-2H,6H2,(H2,7,8,9,10,11)
• InChIKey: IUEISQYNCXVHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydrazinyl-9H-purine; 6-hydrazinyl-7H-purine
• IUPAC传统名: 6-hydrazinyl-9H-purine; 6-hydrazinyl-7H-purine
• 别名: 6-hydrazinyl-9H-purine; 6-hydrazinyl-7H-purine

登记号

• CAS号: 5404-86-4
• MDL号: MFCD00129734; MFCD01694199
• PubChem SID: 162214634
• PubChem CID: 94902

理论计算性质

• Acid pKa: 9.967106
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7826836
• LogD (pH = 7.4): -0.66632736
• Log P: -0.31044418
• 摩尔折射率: 41.6056 cm^3
• 极化性: 14.79055 Å^3
• 极化表面积: 92.51 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: 235 - 237°C
• 疏水性(logP): 0.306

产品相关信息

• 纯度: 95%; 95+%
• 分类: Derivatives & analogs of Natural Compounds