5-acetyl-8-(benzyloxy)quinolin-1-ium-1-olate

• ChemBase编号: 159120
• 分子式: C18H15NO3
• 平均质量: 293.3166
• 单一同位素质量: 293.10519335
• SMILES: c12c(ccc[n+]1[O-])c(ccc2OCc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c2c1ccc[n+]2[O-])OCc1ccccc1
• InChI: InChI=1S/C18H15NO3/c1-13(20)15-9-10-17(18-16(15)8-5-11-19(18)21)22-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
• InChIKey: WHMJVXAIEYJTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-8-(benzyloxy)quinolin-1-ium-1-olate
• IUPAC传统名: 5-acetyl-8-(benzyloxy)quinolin-1-ium-1-olate
• 别名: 5-Acetyl-8-(phenylmethoxy)-2-quinoline N-Oxide; 1-[1-Oxido-8-(phenylmethoxy)-5-quinolinyl]-ethanone; 1-[8-(Phenylmethoxy)-5-quinolinyl]-ethanone N-Oxide; 5-Acetyl-8-(benzyloxy)quinoline N-Oxide

登记号

• CAS号: 100331-93-9
• PubChem SID: 162253255
• PubChem CID: 13744892

理论计算性质

• Acid pKa: 15.900334
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.15633
• LogD (pH = 7.4): 2.1563306
• Log P: 2.1563306
• 摩尔折射率: 85.3654 cm^3
• 极化性: 33.27163 Å^3
• 极化表面积: 51.76 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

• 溶解度: Methanol
• 外观: Light Brown Solid

详细说明

Toronto Research Chemicals - A187535

Used in the preparation of phenylethanolamine derivatives as β2 adrenoreceptor agonists.