7-methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

• ChemBase ID: 287016
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: O=C(c1[nH]c2c(ccc(OC)c2)c(=O)c1)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(cc2=O)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-6-2-3-7-8(4-6)12-9(11(14)15)5-10(7)13/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: JUQPPCMGDXBUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
• IUPAC Traditional name: 7-methoxy-4-oxo-1H-quinoline-2-carboxylic acid
• Synonyms: 7-Methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

Database IDs

• CAS Number: 77474-33-0
• PubChem SID: 180672547
• PubChem CID: 13223157

CALCULATED PROPERTIES

• Acid pKa: 2.964138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0744907
• LogD (pH = 7.4): -2.0514758
• Log P: 1.4198852
• Molar Refractivity: 58.7872 cm^3
• Polarizability: 21.008627 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%