ethyl 1-oxo-1H-pyrido[1,2-a]quinoline-2-carboxylate

• ChemBase ID: 168420
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c12c(ccc3n1c(=O)c(cc3)C(=O)OCC)cccc2
• Canonical SMILES: CCOC(=O)c1ccc2n(c1=O)c1ccccc1cc2
• InChI: InChI=1S/C16H13NO3/c1-2-20-16(19)13-10-9-12-8-7-11-5-3-4-6-14(11)17(12)15(13)18/h3-10H,2H2,1H3
• InChIKey: YISZIUALHMRHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-oxo-1H-pyrido[1,2-a]quinoline-2-carboxylate
• IUPAC Traditional name: ethyl 1-oxopyrido[1,2-a]quinoline-2-carboxylate
• Synonyms: 1-Oxo-1H-benzo[c]quinolizine-2-carboxylic Acid Ethyl Ester; Ethyl Benzo[6,7]-4-oxo-4H-quinolizine-3-carboxlate

Database IDs

• CAS Number: 101192-30-7
• PubChem SID: 162262552
• PubChem CID: 3403699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4281826
• LogD (pH = 7.4): 2.4281826
• Log P: 2.4281826
• Molar Refractivity: 78.2553 cm^3
• Polarizability: 28.591976 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange Crystalline Solid
• Melting Point: 106-108°C

DETAILS

Toronto Research Chemicals - E899975

A selective fluorophore which shows a strong fluorescent response to Magesium.

REFERENCES

• Otten, P. A., et al.: Bioconjugate Chem., 12, 203 (2001)