2,3-diethyl 7-chloroquinoline-2,3-dicarboxylate

• ChemBase ID: 806633
• Molecular Formular: C15H14ClNO4
• Molecular Mass: 307.72896
• Monoisotopic Mass: 307.06113561
• SMILES: c1(cc2c(cc1)cc(c(n2)C(=O)OCC)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nc2cc(Cl)ccc2cc1C(=O)OCC
• InChI: InChI=1S/C15H14ClNO4/c1-3-20-14(18)11-7-9-5-6-10(16)8-12(9)17-13(11)15(19)21-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: JQWWQBNHGCCJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 892874-55-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.641365
• LogD (pH = 7.4): 3.6413653
• Log P: 3.6413653
• Molar Refractivity: 77.9599 cm^3
• Polarizability: 31.36695 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%