3-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)propanoic acid

• ChemBase ID: 30052
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: n1c2c(c(c(c1C)CCC(=O)O)O)cccc2OC
• Canonical SMILES: COc1cccc2c1nc(C)c(c2O)CCC(=O)O
• InChI: InChI=1S/C14H15NO4/c1-8-9(6-7-12(16)17)14(18)10-4-3-5-11(19-2)13(10)15-8/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: FNSBIMJVBZWKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4-hydroxy-8-methoxy-2-methylquinolin-3-yl)propanoic acid
• Synonyms: 3-(4-Hydroxy-8-methoxy-2-methyl-quinolin-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD01143209
• PubChem SID: 160993359
• PubChem CID: 868035

CALCULATED PROPERTIES

• Acid pKa: 3.8950758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2693815
• LogD (pH = 7.4): -1.3346916
• Log P: 1.883351
• Molar Refractivity: 68.9235 cm^3
• Polarizability: 27.864162 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false