2,3-diethyl 7-fluoroquinoline-2,3-dicarboxylate

• ChemBase ID: 805321
• Molecular Formular: C15H14FNO4
• Molecular Mass: 291.2743632
• Monoisotopic Mass: 291.09068615
• SMILES: c1(cc2c(cc1)cc(c(n2)C(=O)OCC)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1nc2cc(F)ccc2cc1C(=O)OCC
• InChI: InChI=1S/C15H14FNO4/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: ACSRSJJSENUCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948290-82-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.180022
• LogD (pH = 7.4): 3.1800225
• Log P: 3.1800225
• Molar Refractivity: 73.3715 cm^3
• Polarizability: 29.170492 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%