2-hydroxy-6-methoxyquinoline-4-carboxylic acid

• ChemBase ID: 11649
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c2c(nc(c1)O)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-6-2-3-9-7(4-6)8(11(14)15)5-10(13)12-9/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: ATQXNYQCZFMIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methoxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-methoxyquinoline-4-carboxylic acid
• Synonyms: 2-Hydroxy-6-methoxy-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 32431-29-1
• MDL Number: MFCD03408280
• PubChem SID: 160974956
• PubChem CID: 613010

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.553825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.018317744
• LogD (pH = 7.4): -1.4369707
• Log P: 1.9217043
• Molar Refractivity: 55.9931 cm^3
• Polarizability: 22.406204 Å^3
• Polar Surface Area: 79.65 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false