(E)-N'-hydroxy-4-(morpholin-4-ylmethyl)benzene-1-carboximidamide

• ChemBase编号: 265197
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: C(=N\O)(\c1ccc(CN2CCOCC2)cc1)/N
• Canonical SMILES: O/N=C(\c1ccc(cc1)CN1CCOCC1)/N
• InChI: InChI=1S/C12H17N3O2/c13-12(14-16)11-3-1-10(2-4-11)9-15-5-7-17-8-6-15/h1-4,16H,5-9H2,(H2,13,14)
• InChIKey: QSAPHZRVDUEBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-hydroxy-4-(morpholin-4-ylmethyl)benzene-1-carboximidamide
• IUPAC传统名: (E)-N'-hydroxy-4-(morpholin-4-ylmethyl)benzene-1-carboximidamide
• 别名: N'-hydroxy-4-(morpholin-4-ylmethyl)benzene-1-carboximidamide

登记号

• MDL号: MFCD09044407
• PubChem SID: 164321107
• PubChem CID: 29898485

理论计算性质

• Acid pKa: 9.828709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85473895
• LogD (pH = 7.4): 0.49949163
• Log P: 0.6134289
• 摩尔折射率: 66.6974 cm^3
• 极化性: 25.405056 Å^3
• 极化表面积: 71.08 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: 158 - 160°C
• 疏水性(logP): 0.771

产品相关信息

• 纯度: 95%