2,3-diethyl 8-methylquinoline-2,3-dicarboxylate

• ChemBase ID: 806643
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1c(c2c(cc1)cc(c(n2)C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc2c(C)cccc2cc1C(=O)OCC
• InChI: InChI=1S/C16H17NO4/c1-4-20-15(18)12-9-11-8-6-7-10(3)13(11)17-14(12)16(19)21-5-2/h6-9H,4-5H2,1-3H3
• InChIKey: LXAYTSGRZUPJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl 8-methylquinoline-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl 8-methylquinoline-2,3-dicarboxylate
• Synonyms: 8-METHYL-QUINOLINE-2,3-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 892874-76-9

CALCULATED PROPERTIES

• Molar Refractivity: 78.1963 cm^3
• Polarizability: 31.244328 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5507395
• LogD (pH = 7.4): 3.550742
• Log P: 3.550742

PROPERTIES

Product Information

• Purity: 98%