1-(4-methoxyphenyl)-2-(quinolin-2-yl)ethan-1-ol

• ChemBase ID: 10483
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: C(Cc1nc2c(cc1)cccc2)(O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(Cc1ccc2c(n1)cccc2)O
• InChI: InChI=1S/C18H17NO2/c1-21-16-10-7-14(8-11-16)18(20)12-15-9-6-13-4-2-3-5-17(13)19-15/h2-11,18,20H,12H2,1H3
• InChIKey: FBZNXNGYOHLNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(quinolin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(quinolin-2-yl)ethanol
• Synonyms: 1-(4-Methoxyphenyl)-2-(quinolin-2-yl)ethanol; 1-(4-Methoxyphenyl)-2-(quinolin-2-yl) ethanol

Database IDs

• CAS Number: 94004-77-0
• MDL Number: MFCD03452779
• PubChem SID: 160973790
• PubChem CID: 2737452

CALCULATED PROPERTIES

• Acid pKa: 14.23499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2661793
• LogD (pH = 7.4): 3.3080425
• Log P: 3.3086042
• Molar Refractivity: 81.7184 cm^3
• Polarizability: 33.32605 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false