ethyl 7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

• ChemBase ID: 290858
• Molecular Formular: C11H9BrN2O3
• Molecular Mass: 297.10476
• Monoisotopic Mass: 295.97965416
• SMILES: O=C(c1cnc2ccc(Br)cn2c1=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1=O)cc(cc2)Br
• InChI: InChI=1S/C11H9BrN2O3/c1-2-17-11(16)8-5-13-9-4-3-7(12)6-14(9)10(8)15/h3-6H,2H2,1H3
• InChIKey: GJFFMNINJKCVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 7-bromo-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

Database IDs

• CAS Number: 16867-56-4
• PubChem SID: 180676389
• PubChem CID: 46739597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.534649
• LogD (pH = 7.4): 1.5346491
• Log P: 1.5346491
• Molar Refractivity: 66.0553 cm^3
• Polarizability: 24.42176 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%