1-[8-(benzyloxy)quinolin-5-yl]ethan-1-one

• ChemBase ID: 159119
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: c1cc(c2c(c1OCc1ccccc1)nccc2)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c2c1cccn2)OCc1ccccc1
• InChI: InChI=1S/C18H15NO2/c1-13(20)15-9-10-17(18-16(15)8-5-11-19-18)21-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
• InChIKey: DWSIKCNONKHROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[8-(benzyloxy)quinolin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[8-(benzyloxy)quinolin-5-yl]ethanone
• Synonyms: 1-[8-(Phenylmethoxy)-5-quinolinyl]-ethanone; 8-(Benzyloxy)-5-quinolyl Methyl Ketone; 5-Acetyl-8-(phenylmethoxy)quinoline

Database IDs

• CAS Number: 26872-48-0
• PubChem SID: 162253254
• PubChem CID: 13744891

CALCULATED PROPERTIES

• Acid pKa: 15.96506
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2553296
• LogD (pH = 7.4): 3.2553496
• Log P: 3.2553499
• Molar Refractivity: 81.4579 cm^3
• Polarizability: 32.846836 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - A187525

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