2,3-diethyl 7-methoxyquinoline-2,3-dicarboxylate

• ChemBase ID: 805324
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1(cc2c(cc1)cc(c(n2)C(=O)OCC)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)c1nc2cc(OC)ccc2cc1C(=O)OCC
• InChI: InChI=1S/C16H17NO5/c1-4-21-15(18)12-8-10-6-7-11(20-3)9-13(10)17-14(12)16(19)22-5-2/h6-9H,4-5H2,1-3H3
• InChIKey: QNHKVZYRNDSNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl 7-methoxyquinoline-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl 7-methoxyquinoline-2,3-dicarboxylate
• Synonyms: 7-METHOXYQUINOLINE-2,3-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 948290-96-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8796444
• LogD (pH = 7.4): 2.8796494
• Log P: 2.8796494
• Molar Refractivity: 79.6183 cm^3
• Polarizability: 32.00397 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%