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

• ChemBase ID: 114745
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c12n(c(=O)cc(n2)C)cccc1C(=O)O
• Canonical SMILES: Cc1cc(=O)n2c(n1)c(ccc2)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-5-8(13)12-4-2-3-7(10(14)15)9(12)11-6/h2-5H,1H3,(H,14,15)
• InChIKey: DWVRHHMREUOGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57073-56-0
• MDL Number: MFCD09864100
• PubChem SID: 162099756
• PubChem CID: 12339726

CALCULATED PROPERTIES

• Acid pKa: 3.9775226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.203694
• LogD (pH = 7.4): -2.8444395
• Log P: 0.3273821
• Molar Refractivity: 54.8225 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

• Partition Coefficient: -0.266

Product Information

• Purity: 95+%