4-oxo-3-phenyl-4H-pyrido[1,2-a]pyrimidine-7-carboxylic acid

• ChemBase ID: 33797
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: n12c(=O)c(cnc2ccc(c1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc2n(c1)c(=O)c(cn2)c1ccccc1
• InChI: InChI=1S/C15H10N2O3/c18-14-12(10-4-2-1-3-5-10)8-16-13-7-6-11(15(19)20)9-17(13)14/h1-9H,(H,19,20)
• InChIKey: UZFOCCNBXIVYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenyl-4H-pyrido[1,2-a]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 4-oxo-3-phenylpyrido[1,2-a]pyrimidine-7-carboxylic acid
• Synonyms: 4-Oxo-3-phenyl-4H-pyrido[1,2-a]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD11853610
• PubChem SID: 160997104
• PubChem CID: 25219366

CALCULATED PROPERTIES

• Acid pKa: 3.405713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44099995
• LogD (pH = 7.4): -1.7602826
• Log P: 1.6412079
• Molar Refractivity: 73.3804 cm^3
• Polarizability: 27.243565 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false