3-(2,2-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide

• ChemBase编号: 244118
• 分子式: C9H17N3O3
• 平均质量: 215.24958
• 单一同位素质量: 215.12699142
• SMILES: C(=O)(N1CC(OCC1)(C)C)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CC(=O)N1CCOC(C1)(C)C)\N
• InChI: InChI=1S/C9H17N3O3/c1-9(2)6-12(3-4-15-9)8(13)5-7(10)11-14/h14H,3-6H2,1-2H3,(H2,10,11)
• InChIKey: GRIYNDUBXZGLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide
• IUPAC传统名: 3-(2,2-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide
• 别名: 3-(2,2-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide

登记号

• MDL号: MFCD12081007
• PubChem SID: 164300028
• PubChem CID: 43593166

理论计算性质

• Acid pKa: 10.395236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9738139
• LogD (pH = 7.4): -0.95311314
• Log P: -0.95235264
• 摩尔折射率: 54.5009 cm^3
• 极化性: 21.122845 Å^3
• 极化表面积: 88.15 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

• 疏水性(logP): 0.155

产品相关信息

• 纯度: 95%