ethyl 6-ethoxy-2-methylquinoline-3-carboxylate

• ChemBase ID: 805282
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c1cc2c(cc1OCC)cc(c(n2)C)C(=O)OCC
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(n2)C)C(=O)OCC
• InChI: InChI=1S/C15H17NO3/c1-4-18-12-6-7-14-11(8-12)9-13(10(3)16-14)15(17)19-5-2/h6-9H,4-5H2,1-3H3
• InChIKey: BWLLSERAFGSZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-ethoxy-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-ethoxy-2-methylquinoline-3-carboxylate
• Synonyms: 6-ETHOXY-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 948289-68-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8143556
• LogD (pH = 7.4): 2.821599
• Log P: 2.8216922
• Molar Refractivity: 72.5565 cm^3
• Polarizability: 29.33136 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%