8-ethyl-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 813122
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1c(c2c(cc1)c(c(cn2)C(=O)O)O)CC
• Canonical SMILES: CCc1cccc2c1ncc(c2O)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-2-7-4-3-5-8-10(7)13-6-9(11(8)14)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)
• InChIKey: HYXADUGUMNZZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-ethyl-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 8-ETHYL-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 63136-16-3

CALCULATED PROPERTIES

• Acid pKa: 3.6761217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0907636
• LogD (pH = 7.4): -0.2850273
• Log P: 3.0929081
• Molar Refractivity: 58.8586 cm^3
• Polarizability: 23.47794 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%