5-[(propan-2-yloxy)methyl]quinolin-8-ol

• ChemBase ID: 311190
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(c(COC(C)C)ccc2O)cccn1
• Canonical SMILES: CC(OCc1ccc(c2c1cccn2)O)C
• InChI: InChI=1S/C13H15NO2/c1-9(2)16-8-10-5-6-12(15)13-11(10)4-3-7-14-13/h3-7,9,15H,8H2,1-2H3
• InChIKey: SEHAKMLLHGQTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(propan-2-yloxy)methyl]quinolin-8-ol
• IUPAC Traditional name: 5-(isopropoxymethyl)quinolin-8-ol
• Synonyms: 5-(isopropoxymethyl)-8-quinolinol

Database IDs

• CAS Number: 22049-21-4
• MDL Number: MFCD00741989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.441156
• LogD (pH = 7.4): 2.4584804
• Log P: 2.4764948
• Molar Refractivity: 62.6947 cm^3
• Polarizability: 25.627344 Å^3
• Polar Surface Area: 42.35 Å^2