6-methoxy-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 57083
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c1c2c(ccc1OC)nc(cc2C(=O)O)c1oc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(cc(n2)c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C16H13NO4/c1-9-3-6-15(21-9)14-8-12(16(18)19)11-7-10(20-2)4-5-13(11)17-14/h3-8H,1-2H3,(H,18,19)
• InChIKey: OXBVROWWURYIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methoxy-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6-Methoxy-2-(5-methyl-2-furyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03944058
• PubChem SID: 162061846
• PubChem CID: 4529135

CALCULATED PROPERTIES

• Acid pKa: 3.5706034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99978465
• LogD (pH = 7.4): -0.42944852
• Log P: 2.9236958
• Molar Refractivity: 76.0035 cm^3
• Polarizability: 31.379461 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false