ethyl 3-ethyl-4-hydroxy-2-methylquinoline-6-carboxylate

• ChemBase ID: 181817
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)OCC)C)CC)O
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(O)c(c(n2)C)CC
• InChI: InChI=1S/C15H17NO3/c1-4-11-9(3)16-13-7-6-10(15(18)19-5-2)8-12(13)14(11)17/h6-8H,4-5H2,1-3H3,(H,16,17)
• InChIKey: KMSRPSUZQCZUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-ethyl-4-hydroxy-2-methylquinoline-6-carboxylate
• IUPAC Traditional name: ethyl 3-ethyl-4-hydroxy-2-methylquinoline-6-carboxylate

Database IDs

• PubChem SID: 164237727
• PubChem CID: 927791

CALCULATED PROPERTIES

• Acid pKa: 10.420144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2751307
• LogD (pH = 7.4): 3.2765484
• Log P: 3.2769804
• Molar Refractivity: 72.9678 cm^3
• Polarizability: 29.176443 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds