ethyl 2-hydroxyquinoline-3-carboxylate

• ChemBase ID: 90713
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1c(c(cc2ccccc12)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cc2ccccc2nc1O
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)13-11(9)14/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: POZIHPKRJFLANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxyquinoline-3-carboxylate
• Synonyms: 3-(Ethoxycarbonyl)-2-hydroxyquinoline; Ethyl 2-hydroxyquinoline-3-carboxylate

Database IDs

• PubChem SID: 162104838
• PubChem CID: 589276

CALCULATED PROPERTIES

• Acid pKa: 11.736572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4320745
• LogD (pH = 7.4): 3.4320579
• Log P: 3.4320776
• Molar Refractivity: 59.0476 cm^3
• Polarizability: 23.812544 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon