methyl 2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetate

• ChemBase ID: 194420
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C13H13NO4/c1-14-10-6-4-3-5-8(10)12(16)9(13(14)17)7-11(15)18-2/h3-6,16H,7H2,1-2H3
• InChIKey: ZBFXMWWVAYRPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)acetate

Database IDs

• PubChem SID: 164250330
• PubChem CID: 54676581

CALCULATED PROPERTIES

• Acid pKa: 6.997339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35984933
• LogD (pH = 7.4): -0.17239155
• Log P: 0.37343296
• Molar Refractivity: 65.68 cm^3
• Polarizability: 24.926666 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds