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

• ChemBase ID: 168713
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1cccc2n1c(=O)c(cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2n(c1=O)cccc2
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)10-7-6-9-5-3-4-8-13(9)11(10)14/h3-8H,2H2,1H3
• InChIKey: GBDJVIYRDRPISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-4H-quinolizine-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxoquinolizine-3-carboxylate
• Synonyms: 4-Oxo-4H-quinolizine-3-carboxylic Acid Ethyl Ester; 3-(Ethoxycarbonyl)-4H-quinolizin-4-one; Ethyl 4-Oxo-4H-quinolizine-3-carboxlate; ethyl 4-oxo-4H-quinolizine-3-carboxylate

Database IDs

• CAS Number: 88612-71-9
• PubChem SID: 162262845
• PubChem CID: 4615166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2075121
• LogD (pH = 7.4): 1.2075121
• Log P: 1.2075121
• Molar Refractivity: 62.8022 cm^3
• Polarizability: 22.395428 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brownish Yellow Solid
• Melting Point: 111-113°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - E925415

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

REFERENCES

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