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

• ChemBase ID: 246711
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n12c(=O)c(cnc1c(ccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)cccc2C
• InChI: InChI=1S/C10H8N2O3/c1-6-3-2-4-12-8(6)11-5-7(9(12)13)10(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: KIIPDQJOHVHFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
• Synonyms: 9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09732823
• PubChem SID: 164302621
• PubChem CID: 16786081

CALCULATED PROPERTIES

• Acid pKa: 3.821087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1609752
• LogD (pH = 7.4): -2.7317133
• Log P: 0.52085984
• Molar Refractivity: 53.3605 cm^3
• Polarizability: 19.482615 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.884

Product Information

• Purity: 95%