7-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 88834
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1cc(cc2ccc(cc12)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)ncc(c2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-9-3-2-7-4-8(11(13)14)6-12-10(7)5-9/h2-6H,1H3,(H,13,14)
• InChIKey: LDMIDFLMDWSHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-methoxyquinoline-3-carboxylic acid
• Synonyms: 3-Carboxy-7-methoxyquinoline; 7-Methoxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 474659-26-2
• PubChem SID: 162075732
• PubChem CID: 14672824

CALCULATED PROPERTIES

• Acid pKa: 2.7201123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.106295325
• LogD (pH = 7.4): -1.6439772
• Log P: 1.1256282
• Molar Refractivity: 53.6987 cm^3
• Polarizability: 21.782488 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

Product Information

• Purity: 98%