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

• ChemBase ID: 114765
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C9H6N2O3/c12-8-6(9(13)14)5-10-7-3-1-2-4-11(7)8/h1-5H,(H,13,14)
• InChIKey: YGHFAYBPBVHKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34662-58-3
• MDL Number: MFCD01794098
• PubChem SID: 162099858
• PubChem CID: 291530

CALCULATED PROPERTIES

• Acid pKa: 3.7147148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6592859
• LogD (pH = 7.4): -3.174178
• Log P: 0.12530936
• Molar Refractivity: 49.0034 cm^3
• Polarizability: 17.658775 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Partition Coefficient: -0.311
• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%; 95+%