(Z)-N'-hydroxy-3-(morpholin-4-ylmethyl)benzene-1-carboximidamide

• ChemBase编号: 265168
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: C(=N\O)(/c1cc(CN2CCOCC2)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)CN1CCOCC1)\N
• InChI: InChI=1S/C12H17N3O2/c13-12(14-16)11-3-1-2-10(8-11)9-15-4-6-17-7-5-15/h1-3,8,16H,4-7,9H2,(H2,13,14)
• InChIKey: DSKSSIOZPZAOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-3-(morpholin-4-ylmethyl)benzene-1-carboximidamide
• IUPAC传统名: (Z)-N'-hydroxy-3-(morpholin-4-ylmethyl)benzene-1-carboximidamide
• 别名: N'-hydroxy-3-(morpholin-4-ylmethyl)benzene-1-carboximidamide

登记号

• MDL号: MFCD09933459
• PubChem SID: 164321078
• PubChem CID: 24694925

理论计算性质

• Acid pKa: 9.898397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6064884
• LogD (pH = 7.4): 0.546404
• Log P: 0.6134289
• 摩尔折射率: 66.6974 cm^3
• 极化性: 25.405107 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: 155 - 157°C
• 疏水性(logP): 0.771

产品相关信息

• 纯度: 95%