ethyl 8-hydroxyquinoline-2-carboxylate

• ChemBase ID: 292992
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: CCOC(=O)c1nc2c(cccc2O)cc1
• Canonical SMILES: CCOC(=O)c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-6-8-4-3-5-10(14)11(8)13-9/h3-7,14H,2H2,1H3
• InChIKey: GWBYQVQAJUJDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-hydroxyquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 8-hydroxyquinoline-2-carboxylate
• Synonyms: Ethyl 8-hydroxyquinoline-2-carboxylate

Database IDs

• CAS Number: 138085-04-8
• PubChem SID: 180678523
• PubChem CID: 70700931

CALCULATED PROPERTIES

• Acid pKa: 9.156631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3732507
• LogD (pH = 7.4): 2.3659835
• Log P: 2.3734703
• Molar Refractivity: 58.3621 cm^3
• Polarizability: 23.819363 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%