5-(tert-butylamino)-N'-hydroxypyridine-2-carboximidamide

• ChemBase编号: 248514
• 分子式: C10H16N4O
• 平均质量: 208.26024
• 单一同位素质量: 208.13241115
• SMILES: C(=N\O)(/c1ncc(NC(C)(C)C)cc1)\N
• Canonical SMILES: O/N=C(/c1ccc(cn1)NC(C)(C)C)\N
• InChI: InChI=1S/C10H16N4O/c1-10(2,3)13-7-4-5-8(12-6-7)9(11)14-15/h4-6,13,15H,1-3H3,(H2,11,14)
• InChIKey: XFEYWIWVWMVWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(tert-butylamino)-N'-hydroxypyridine-2-carboximidamide
• IUPAC传统名: 5-(tert-butylamino)-N'-hydroxypyridine-2-carboximidamide
• 别名: 5-(tert-butylamino)-N'-hydroxypyridine-2-carboximidamide

登记号

• PubChem SID: 164304424
• PubChem CID: 71758513

理论计算性质

• Acid pKa: 11.565968
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5808102
• LogD (pH = 7.4): 0.5853563
• Log P: 0.58544827
• 摩尔折射率: 60.5507 cm^3
• 极化性: 22.326794 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 1.235

产品相关信息

• 纯度: 95%