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

• ChemBase ID: 115168
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1(c(=O)n2c(nc1O)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)nc2n(c1=O)cccc2
• InChI: InChI=1S/C10H8N2O4/c1-16-10(15)7-8(13)11-6-4-2-3-5-12(6)9(7)14/h2-5,13H,1H3
• InChIKey: XXZMPJQRBSTHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02177454
• PubChem SID: 162101228
• PubChem CID: 5709845

CALCULATED PROPERTIES

• Acid pKa: 6.2305174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5664612
• LogD (pH = 7.4): -0.5555184
• Log P: 0.6405183
• Molar Refractivity: 65.051 cm^3
• Polarizability: 20.399597 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.049

Product Information

• Purity: 95+%