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

• ChemBase ID: 180601
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)Cc1c(=O)[nH]c2c(c1O)cccc2)C
• InChI: InChI=1S/C14H15NO4/c1-8(2)19-12(16)7-10-13(17)9-5-3-4-6-11(9)15-14(10)18/h3-6,8H,7H2,1-2H3,(H2,15,17,18)
• InChIKey: MCHXSPJPVQMDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)acetate
• IUPAC Traditional name: isopropyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate

Database IDs

• PubChem SID: 164236511
• PubChem CID: 54682074

CALCULATED PROPERTIES

• Acid pKa: 7.119674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2724624
• LogD (pH = 7.4): 0.8205456
• Log P: 1.2827499
• Molar Refractivity: 71.7315 cm^3
• Polarizability: 26.760698 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds