6-methoxyquinoline-2-carboxylic acid

• ChemBase ID: 252674
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1c(C(=O)O)ccc2c1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(n2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-8-3-5-9-7(6-8)2-4-10(12-9)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: YXPYIZUQEDQMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyquinoline-2-carboxylic acid
• IUPAC Traditional name: 6-methoxyquinoline-2-carboxylic acid
• Synonyms: 6-methoxyquinoline-2-carboxylic acid

Database IDs

• CAS Number: 75433-99-7
• MDL Number: MFCD08444483
• PubChem SID: 164308584
• PubChem CID: 11183298

CALCULATED PROPERTIES

• Acid pKa: 1.1719259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20927061
• LogD (pH = 7.4): -1.245488
• Log P: 0.81840026
• Molar Refractivity: 53.3267 cm^3
• Polarizability: 21.788332 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%; 98%