(Z)-N'-hydroxy-2-(pyrrolidin-1-yl)ethenimidamide

• ChemBase编号: 117701
• 分子式: C6H13N3O
• 平均质量: 143.18692
• 单一同位素质量: 143.10586205
• SMILES: C(=N\O)(/CN1CCCC1)\N
• Canonical SMILES: O/N=C(/CN1CCCC1)\N
• InChI: InChI=1S/C6H13N3O/c7-6(8-10)5-9-3-1-2-4-9/h10H,1-5H2,(H2,7,8)
• InChIKey: CEJHJCGBNCIXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-2-(pyrrolidin-1-yl)ethenimidamide
• IUPAC传统名: (Z)-N'-hydroxy-2-(pyrrolidin-1-yl)ethenimidamide
• 别名: N'-hydroxy-2-(pyrrolidin-1-yl)ethanimidamide; (1Z)-N'-hydroxy-2-pyrrolidin-1-ylethanimidamide; (1Z)-N'-hydroxy-2-(1-pyrrolidinyl)ethanimidamide

登记号

• CAS号: 1017047-83-4
• MDL号: MFCD09944126
• PubChem SID: 162102757
• PubChem CID: 24704789

理论计算性质

• Acid pKa: 11.171823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8651931
• LogD (pH = 7.4): -1.153649
• Log P: -0.6663459
• 摩尔折射率: 39.3797 cm^3
• 极化性: 15.148357 Å^3
• 极化表面积: 61.85 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

• 熔点: 142 - 144°C
• 分配系数: 0.086
• 疏水性(logP): 0.304

产品相关信息

• 纯度: 95%; 95+%