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

• ChemBase ID: 159120
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-8-(benzyloxy)quinolin-1-ium-1-olate
• IUPAC Traditional name: 5-acetyl-8-(benzyloxy)quinolin-1-ium-1-olate
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 15.900334
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.15633
• LogD (pH = 7.4): 2.1563306
• Log P: 2.1563306
• Molar Refractivity: 85.3654 cm^3
• Polarizability: 33.27163 Å^3
• Polar Surface Area: 51.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - A187535

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