ethyl 4-hydroxyquinoline-7-carboxylate

• ChemBase ID: 289380
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: CCOC(=O)c1cc2c(cc1)c(O)ccn2
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nccc2O
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)8-3-4-9-10(7-8)13-6-5-11(9)14/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: RSWKNDWIXJZVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxyquinoline-7-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxyquinoline-7-carboxylate
• Synonyms: Ethyl 4-hydroxyquinoline-7-carboxylate

Database IDs

• CAS Number: 1261629-96-2
• PubChem SID: 180674911
• PubChem CID: 70700316

CALCULATED PROPERTIES

• Acid pKa: 10.308131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1874316
• LogD (pH = 7.4): 2.1870909
• Log P: 2.1876202
• Molar Refractivity: 58.7341 cm^3
• Polarizability: 23.807035 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%