ethyl 1-formyl-4-oxo-4H-quinolizine-3-carboxylate

• ChemBase ID: 798770
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1c(c(=O)n2ccccc2c1C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C=O)c2n(c1=O)cccc2
• InChI: InChI=1S/C13H11NO4/c1-2-18-13(17)10-7-9(8-15)11-5-3-4-6-14(11)12(10)16/h3-8H,2H2,1H3
• InChIKey: FWIIXJDAGLXBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-formyl-4-oxo-4H-quinolizine-3-carboxylate
• IUPAC Traditional name: ethyl 1-formyl-4-oxoquinolizine-3-carboxylate
• Synonyms: ethyl 1-formyl-4-oxo-4H-quinolizine-3-carboxylate

Database IDs

• CAS Number: 337909-10-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48394975
• LogD (pH = 7.4): 0.48394975
• Log P: 0.48394975
• Molar Refractivity: 67.876 cm^3
• Polarizability: 24.339264 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%