2,3-diethyl 6-methylquinoline-2,3-dicarboxylate

• ChemBase ID: 805293
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1cc2c(cc1C)cc(c(n2)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(C)ccc2nc1C(=O)OCC
• InChI: InChI=1S/C16H17NO4/c1-4-20-15(18)12-9-11-8-10(3)6-7-13(11)17-14(12)16(19)21-5-2/h6-9H,4-5H2,1-3H3
• InChIKey: FMXXGQSZIJSYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl 6-methylquinoline-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl 6-methylquinoline-2,3-dicarboxylate
• Synonyms: 6-METHYLQUINOLINE-2,3-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 948290-04-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5507388
• LogD (pH = 7.4): 3.550742
• Log P: 3.550742
• Molar Refractivity: 78.1963 cm^3
• Polarizability: 31.24283 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%