3-ethyl 8-methyl 4-hydroxyquinoline-3,8-dicarboxylate

• ChemBase ID: 224615
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: c1(c(c2c(c(C(=O)OC)ccc2)nc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2C(=O)OC
• InChI: InChI=1S/C14H13NO5/c1-3-20-14(18)10-7-15-11-8(12(10)16)5-4-6-9(11)13(17)19-2/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: ULYDEAPQWZWKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl 8-methyl 4-hydroxyquinoline-3,8-dicarboxylate
• IUPAC Traditional name: 3-ethyl 8-methyl 4-hydroxyquinoline-3,8-dicarboxylate

Database IDs

• PubChem SID: 164280525
• PubChem CID: 720005

CALCULATED PROPERTIES

• Acid pKa: 9.896133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8410761
• LogD (pH = 7.4): 2.8397472
• Log P: 2.841097
• Molar Refractivity: 70.7594 cm^3
• Polarizability: 28.256672 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds