4-hydroxy-6-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 119876
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(c2c(nc1)ccc(c2)OC)O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-6-2-3-9-7(4-6)10(13)8(5-12-9)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: YUXLPEGMXYHPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6-methoxyquinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-6-methoxyquinoline-3-carboxylic acid; 3-CARBOXY-4-HYDROXY-6-METHOXYQUINOLINE

Database IDs

• CAS Number: 28027-16-9
• PubChem SID: 162108193
• PubChem CID: 255289

CALCULATED PROPERTIES

• Acid pKa: 3.7084649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.022559082
• LogD (pH = 7.4): -1.3998224
• Log P: 1.9772468
• Molar Refractivity: 55.6796 cm^3
• Polarizability: 22.403032 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds