2-hydroxy-3-phenyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 60940
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1(=O)c(c(nc2n1cccc2)O)c1ccccc1
• Canonical SMILES: Oc1nc2ccccn2c(=O)c1c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-13-12(10-6-2-1-3-7-10)14(18)16-9-5-4-8-11(16)15-13/h1-9,17H
• InChIKey: FILDARUBDGCDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-phenyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-hydroxy-3-phenylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-Hydroxy-3-phenyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00517753
• PubChem SID: 162026681
• PubChem CID: 410075

CALCULATED PROPERTIES

• Acid pKa: 8.256572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3413756
• LogD (pH = 7.4): 2.2855792
• Log P: 2.3421357
• Molar Refractivity: 78.6597 cm^3
• Polarizability: 25.493782 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false