(2-hydroxy-6-methoxyquinolin-3-yl)methyl 2-methylpropanoate

• ChemBase ID: 200916
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: n1c(c(cc2c1ccc(c2)OC)COC(=O)C(C)C)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)COC(=O)C(C)C
• InChI: InChI=1S/C15H17NO4/c1-9(2)15(18)20-8-11-6-10-7-12(19-3)4-5-13(10)16-14(11)17/h4-7,9H,8H2,1-3H3,(H,16,17)
• InChIKey: GYCLTPIGVDWVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-6-methoxyquinolin-3-yl)methyl 2-methylpropanoate
• IUPAC Traditional name: (2-hydroxy-6-methoxyquinolin-3-yl)methyl 2-methylpropanoate

Database IDs

• PubChem SID: 164256826
• PubChem CID: 908665

CALCULATED PROPERTIES

• Acid pKa: 11.26866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1813657
• LogD (pH = 7.4): 3.1813605
• Log P: 3.1814191
• Molar Refractivity: 73.9057 cm^3
• Polarizability: 30.02704 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds