3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)benzaldehyde

• ChemBase编号: 311820
• 分子式: C14H12BrNO3
• 平均质量: 322.15398
• 单一同位素质量: 321.00005525
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCc1ncccc1
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCc1ccccn1
• InChI: InChI=1S/C14H12BrNO3/c1-18-13-7-10(8-17)6-12(15)14(13)19-9-11-4-2-3-5-16-11/h2-8H,9H2,1H3
• InChIKey: XGTQGYDYRLIVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)benzaldehyde
• IUPAC传统名: 3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)benzaldehyde
• 别名: 3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)benzaldehyde

登记号

• CAS号: 433330-10-0
• MDL号: MFCD03030299

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7195578
• LogD (pH = 7.4): 2.7273307
• Log P: 2.7274308
• 摩尔折射率: 75.1247 cm^3
• 极化性: 28.778816 Å^3
• 极化表面积: 48.42 Å^2