2,3-diethyl 8-ethylquinoline-2,3-dicarboxylate

• ChemBase ID: 805340
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1c(c2c(cc1)cc(c(n2)C(=O)OCC)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)c1nc2c(cc1C(=O)OCC)cccc2CC
• InChI: InChI=1S/C17H19NO4/c1-4-11-8-7-9-12-10-13(16(19)21-5-2)15(18-14(11)12)17(20)22-6-3/h7-10H,4-6H2,1-3H3
• InChIKey: ZXXKLRHXZIZVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl 8-ethylquinoline-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl 8-ethylquinoline-2,3-dicarboxylate
• Synonyms: 8-ETHYLQUINOLINE-2,3-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 948291-49-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9953084
• LogD (pH = 7.4): 3.9953105
• Log P: 3.9953108
• Molar Refractivity: 82.7973 cm^3
• Polarizability: 33.08516 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%