(8-methoxy-2-methylquinolin-5-yl)boronic acid dihydrate

• ChemBase ID: 310227
• Molecular Formular: C11H16BNO5
• Molecular Mass: 253.05944
• Monoisotopic Mass: 253.11215302
• SMILES: c12c(nc(cc2)C)c(ccc1B(O)O)OC.O.O
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)B(O)O.O.O
• InChI: InChI=1S/C11H12BNO3.2H2O/c1-7-3-4-8-9(12(14)15)5-6-10(16-2)11(8)13-7;;/h3-6,14-15H,1-2H3;2*1H2
• InChIKey: IYHYYOOETYUFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-methoxy-2-methylquinolin-5-yl)boronic acid dihydrate
• IUPAC Traditional name: 8-methoxy-2-methylquinolin-5-ylboronic acid dihydrate
• Synonyms: (8-methoxy-2-methyl-5-quinolinyl)boronic acid dihydrate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6467727
• LogD (pH = 7.4): 1.6250399
• Log P: 1.6471
• Molar Refractivity: 55.5795 cm^3
• Polarizability: 24.441694 Å^3
• Polar Surface Area: 62.58 Å^2