ethyl 8-ethyl-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 813498
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1c(c2c(cc1)c(c(cn2)C(=O)OCC)O)CC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2CC
• InChI: InChI=1S/C14H15NO3/c1-3-9-6-5-7-10-12(9)15-8-11(13(10)16)14(17)18-4-2/h5-8H,3-4H2,1-2H3,(H,15,16)
• InChIKey: IXXFUMUBUIACJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63136-14-1

CALCULATED PROPERTIES

• Acid pKa: 10.745899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.79555
• LogD (pH = 7.4): 3.795417
• Log P: 3.7956102
• Molar Refractivity: 68.3763 cm^3
• Polarizability: 27.418447 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%