2,3-diethyl quinoline-2,3-dicarboxylate

• ChemBase ID: 806370
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: c1cc2c(cc1)cc(c(n2)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2ccccc2cc1C(=O)OCC
• InChI: InChI=1S/C15H15NO4/c1-3-19-14(17)11-9-10-7-5-6-8-12(10)16-13(11)15(18)20-4-2/h5-9H,3-4H2,1-2H3
• InChIKey: ICMBEQVDQPLOFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32413-08-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0373185
• LogD (pH = 7.4): 3.0373206
• Log P: 3.0373206
• Molar Refractivity: 73.1551 cm^3
• Polarizability: 29.480213 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%