2,3-diethyl 5,7-dichloroquinoline-2,3-dicarboxylate

• ChemBase ID: 805229
• Molecular Formular: C15H13Cl2NO4
• Molecular Mass: 342.17402
• Monoisotopic Mass: 341.02216326
• SMILES: c1(cc2c(c(c1)Cl)cc(c(n2)C(=O)OCC)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nc2cc(Cl)cc(c2cc1C(=O)OCC)Cl
• InChI: InChI=1S/C15H13Cl2NO4/c1-3-21-14(19)10-7-9-11(17)5-8(16)6-12(9)18-13(10)15(20)22-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: CECRYKISFOHKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl 5,7-dichloroquinoline-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl 5,7-dichloroquinoline-2,3-dicarboxylate
• Synonyms: 5,7-DICHLOROQUINOLINE-2,3-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 948293-80-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.24541
• LogD (pH = 7.4): 4.24541
• Log P: 4.24541
• Molar Refractivity: 82.7647 cm^3
• Polarizability: 33.29206 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%