2-(furan-2-yl)-7-methoxyquinoline-4-carboxylic acid

• ChemBase ID: 263468
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: n1c2c(c(cc1c1occc1)C(=O)O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)O)c1ccco1
• InChI: InChI=1S/C15H11NO4/c1-19-9-4-5-10-11(15(17)18)8-13(16-12(10)7-9)14-3-2-6-20-14/h2-8H,1H3,(H,17,18)
• InChIKey: DSTMFKWLUOERII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-7-methoxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-7-methoxyquinoline-4-carboxylic acid
• Synonyms: 2-(furan-2-yl)-7-methoxyquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00423781
• PubChem SID: 164319378
• PubChem CID: 622770

CALCULATED PROPERTIES

• Acid pKa: 3.5564272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78645366
• LogD (pH = 7.4): -0.63372475
• Log P: 2.7241344
• Molar Refractivity: 70.8538 cm^3
• Polarizability: 29.61539 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.918

Product Information

• Purity: 95%