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

• ChemBase ID: 200919
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: n1c(c(cc2c1ccc(c2)OC)COC(=O)C)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)COC(=O)C
• InChI: InChI=1S/C13H13NO4/c1-8(15)18-7-10-5-9-6-11(17-2)3-4-12(9)14-13(10)16/h3-6H,7H2,1-2H3,(H,14,16)
• InChIKey: DHWBXGXXGXKMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256829
• PubChem CID: 908666

CALCULATED PROPERTIES

• Acid pKa: 11.268663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9378436
• LogD (pH = 7.4): 1.9378383
• Log P: 1.9378971
• Molar Refractivity: 64.7043 cm^3
• Polarizability: 26.346054 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds