2,3-diethyl 6-methoxyquinoline-2,3-dicarboxylate

• ChemBase ID: 806645
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1cc2c(cc1OC)cc(c(n2)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(OC)ccc2nc1C(=O)OCC
• InChI: InChI=1S/C16H17NO5/c1-4-21-15(18)12-9-10-8-11(20-3)6-7-13(10)17-14(12)16(19)22-5-2/h6-9H,4-5H2,1-3H3
• InChIKey: BMDXCKCYORWXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 892874-83-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8796465
• LogD (pH = 7.4): 2.8796494
• Log P: 2.8796494
• Molar Refractivity: 79.6183 cm^3
• Polarizability: 32.004326 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%