2-hydroxy-6-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 258964
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-7-2-3-9-6(4-7)5-8(11(14)15)10(13)12-9/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: UQSQHYZKZYCWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-methoxyquinoline-3-carboxylic acid
• Synonyms: 2-hydroxy-6-methoxyquinoline-3-carboxylic acid; 2-Hydroxy-6-methoxy-quinoline-3-carboxylic acid

Database IDs

• CAS Number: 154386-35-3
• MDL Number: MFCD02587957
• PubChem SID: 164314874
• PubChem CID: 1133173

CALCULATED PROPERTIES

• Acid pKa: 3.4849195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5632055
• LogD (pH = 7.4): -0.80882984
• Log P: 2.5717044
• Molar Refractivity: 55.9931 cm^3
• Polarizability: 22.40479 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 3.423

Product Information

• Purity: 95%; 98%