8-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 88824
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1cc(cc2cccc(c12)OC)C(=O)O
• Canonical SMILES: COc1cccc2c1ncc(c2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-9-4-2-3-7-5-8(11(13)14)6-12-10(7)9/h2-6H,1H3,(H,13,14)
• InChIKey: MCODIFYTJFMYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-methoxyquinoline-3-carboxylic acid
• Synonyms: 3-Carboxy-8-methoxyquinoline; 8-Methoxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 71082-36-5
• PubChem SID: 162075728
• PubChem CID: 14672820

CALCULATED PROPERTIES

• Acid pKa: 3.7234814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15060863
• LogD (pH = 7.4): -1.6672851
• Log P: 1.6308122
• Molar Refractivity: 53.6987 cm^3
• Polarizability: 21.789528 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon