7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 287318
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1cc2c([nH]cc(c2=O)C(=O)O)cc1OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-6-2-3-7-9(4-6)12-5-8(10(7)13)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: QROPNBKULZRDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 4-Hydroxy-7-methoxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 28027-17-0
• MDL Number: MFCD00024004
• PubChem SID: 180672849
• PubChem CID: 257714

CALCULATED PROPERTIES

• Acid pKa: 5.650468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1515214
• LogD (pH = 7.4): -0.12476425
• Log P: 1.3795018
• Molar Refractivity: 57.5562 cm^3
• Polarizability: 21.008492 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%