2-hydroxy-4,8-dimethoxyquinoline-3-carboxylic acid

• ChemBase ID: 205456
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1(c(nc2c(c1OC)cccc2OC)O)C(=O)O
• Canonical SMILES: COc1c(C(=O)O)c(O)nc2c1cccc2OC
• InChI: InChI=1S/C12H11NO5/c1-17-7-5-3-4-6-9(7)13-11(14)8(12(15)16)10(6)18-2/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: FNXGDPWXITYSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,8-dimethoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-4,8-dimethoxyquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164261366
• PubChem CID: 928874

CALCULATED PROPERTIES

• Acid pKa: 4.175597
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.071861
• LogD (pH = 7.4): -0.6361238
• Log P: 2.4140332
• Molar Refractivity: 62.4563 cm^3
• Polarizability: 24.952139 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds