4-hydroxy-6,7-dimethoxyquinoline-3-carboxylic acid

• ChemBase ID: 120217
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1(c(c2c(nc1)cc(c(c2)OC)OC)O)C(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)ncc(c2O)C(=O)O
• InChI: InChI=1S/C12H11NO5/c1-17-9-3-6-8(4-10(9)18-2)13-5-7(11(6)14)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: OHEYCDPOWKNXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6,7-dimethoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6,7-dimethoxyquinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-6,7-dimethoxyquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09746287
• PubChem SID: 162214570
• PubChem CID: 12369027

CALCULATED PROPERTIES

• Acid pKa: 1.6563478
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15586191
• LogD (pH = 7.4): -1.5491234
• Log P: 1.4225789
• Molar Refractivity: 62.1428 cm^3
• Polarizability: 24.94196 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 3.336

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds