ethyl 9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

• ChemBase ID: 124263
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C11H10N2O4/c1-2-17-11(16)7-6-12-9-8(14)4-3-5-13(9)10(7)15/h3-6,14H,2H2,1H3
• InChIKey: YSOFEUXECYEGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
• Synonyms: ethyl 9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

Database IDs

• PubChem SID: 162218616
• PubChem CID: 616445

CALCULATED PROPERTIES

• Acid pKa: 9.435355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61446995
• LogD (pH = 7.4): 0.61053646
• Log P: 0.6145204
• Molar Refractivity: 60.4885 cm^3
• Polarizability: 22.22194 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds