ethyl 8-chloro-4-oxo-4H-quinolizine-3-carboxylate

• ChemBase ID: 168475
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1cc(cc2n1c(=O)c(cc2)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1ccc2n(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-17-12(16)10-4-3-9-7-8(13)5-6-14(9)11(10)15/h3-7H,2H2,1H3
• InChIKey: YJSYYXAPXKCOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-chloro-4-oxo-4H-quinolizine-3-carboxylate
• IUPAC Traditional name: ethyl 8-chloro-4-oxoquinolizine-3-carboxylate
• Synonyms: 8-Chloro-4-oxo-4H-quinolizine-3-carboxylic Acid Ethyl Ester; Ethyl 8-Chloro-4-oxo-4H-quinolizine-3-carboxlate

Database IDs

• CAS Number: 139161-20-9
• PubChem SID: 162262607
• PubChem CID: 3314858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7161086
• LogD (pH = 7.4): 1.7161086
• Log P: 1.7161086
• Molar Refractivity: 67.5184 cm^3
• Polarizability: 24.274105 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: 161-164°C

DETAILS

Toronto Research Chemicals - E902750

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

REFERENCES

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