8-methoxyquinoline-2-carboxylic acid

• ChemBase ID: 287030
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: COc1cccc2c1nc(cc2)C(=O)O
• Canonical SMILES: COc1cccc2c1nc(cc2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-9-4-2-3-7-5-6-8(11(13)14)12-10(7)9/h2-6H,1H3,(H,13,14)
• InChIKey: RAZRTJLTLNPWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxyquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-methoxyquinoline-2-carboxylic acid
• Synonyms: 8-Methoxyquinoline-2-carboxylic acid

Database IDs

• CAS Number: 21141-35-5
• PubChem SID: 180672561
• PubChem CID: 12336160

CALCULATED PROPERTIES

• Acid pKa: 3.8491504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2761511
• LogD (pH = 7.4): -1.2627277
• Log P: 2.0166624
• Molar Refractivity: 53.3267 cm^3
• Polarizability: 21.794746 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%