6-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 88833
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1cc(cc2cc(ccc12)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(cn2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-9-2-3-10-7(5-9)4-8(6-12-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: QSFFBQNKTUMKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-methoxyquinoline-3-carboxylic acid
• Synonyms: 3-Carboxy-6-methoxyquinoline; 6-Methoxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 71082-47-8
• PubChem SID: 162075731
• PubChem CID: 14241502

CALCULATED PROPERTIES

• Acid pKa: 3.9796674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12474767
• LogD (pH = 7.4): -1.6538141
• Log P: 1.2376628
• Molar Refractivity: 53.6987 cm^3
• Polarizability: 21.78293 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%