(E)-N-{[3-(pyridin-4-ylmethoxy)phenyl]methylidene}hydroxylamine

• ChemBase编号: 257216
• 分子式: C13H12N2O2
• 平均质量: 228.24658
• 单一同位素质量: 228.08987763
• SMILES: N(=C\c1cc(OCc2ccncc2)ccc1)/O
• Canonical SMILES: O/N=C/c1cccc(c1)OCc1ccncc1
• InChI: InChI=1S/C13H12N2O2/c16-15-9-12-2-1-3-13(8-12)17-10-11-4-6-14-7-5-11/h1-9,16H,10H2/b15-9+
• InChIKey: QJAUVMPFIUMOLH-OQLLNIDSSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11099624
• PubChem SID: 164313126
• PubChem CID: 42959083

理论计算性质

• Acid pKa: 7.872037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9371678
• LogD (pH = 7.4): 1.9159224
• Log P: 2.0443573
• 摩尔折射率: 65.3826 cm^3
• 极化性: 24.781137 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: 177 - 179°C
• 疏水性(logP): 2.074

产品相关信息

• 纯度: 95%