(E)-N-{[4-(pyridin-4-ylmethoxy)phenyl]methylidene}hydroxylamine

• ChemBase编号: 256921
• 分子式: C13H12N2O2
• 平均质量: 228.24658
• 单一同位素质量: 228.08987763
• SMILES: N(=C\c1ccc(OCc2ccncc2)cc1)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)OCc1ccncc1
• InChI: InChI=1S/C13H12N2O2/c16-15-9-11-1-3-13(4-2-11)17-10-12-5-7-14-8-6-12/h1-9,16H,10H2/b15-9+
• InChIKey: CPMLLYKPNQNQPM-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[4-(pyridin-4-ylmethoxy)phenyl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[4-(pyridin-4-ylmethoxy)phenyl]methylidene}hydroxylamine
• 别名: 4-(pyridin-4-ylmethoxy)benzaldehyde oxime

登记号

• MDL号: MFCD11099520
• PubChem SID: 164312831
• PubChem CID: 42958598

理论计算性质

• Acid pKa: 8.3606415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9391857
• LogD (pH = 7.4): 1.9977658
• Log P: 2.0443573
• 摩尔折射率: 65.3826 cm^3
• 极化性: 24.780462 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 163 - 165°C
• 疏水性(logP): 2.074

产品相关信息

• 纯度: 95%