(E)-N-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene}hydroxylamine

• ChemBase编号: 232420
• 分子式: C12H17NO3
• 平均质量: 223.26828
• 单一同位素质量: 223.12084341
• SMILES: c1(c(OCC(C)C)ccc(c1)/C=N/O)OC
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)OCC(C)C
• InChI: InChI=1S/C12H17NO3/c1-9(2)8-16-11-5-4-10(7-13-14)6-12(11)15-3/h4-7,9,14H,8H2,1-3H3/b13-7+
• InChIKey: TZXIOBICRQBXTQ-NTUHNPAUSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene}hydroxylamine
• 别名: 4-Isobutoxy-3-methoxy-benzaldehyde oxime

登记号

• MDL号: MFCD04612958
• PubChem SID: 164288330
• PubChem CID: 6906243

理论计算性质

• Acid pKa: 8.143068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6226268
• LogD (pH = 7.4): 2.5522702
• Log P: 2.6241887
• 摩尔折射率: 63.1343 cm^3
• 极化性: 24.138561 Å^3
• 极化表面积: 51.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.922

产品相关信息

• 纯度: 95%