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

• ChemBase ID: 254785
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n12c(=O)c(cnc1ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2n(c1)c(=O)c(cn2)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-2-3-8-11-4-7(10(14)15)9(13)12(8)5-6/h2-5H,1H3,(H,14,15)
• InChIKey: KVQXDUFCTSBBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445221
• PubChem SID: 164310695
• PubChem CID: 8768162

CALCULATED PROPERTIES

• Acid pKa: 3.8210924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3131605
• LogD (pH = 7.4): -2.8839006
• Log P: 0.36867064
• Molar Refractivity: 53.2854 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: 259 - 261°C
• Hydrophobicity(logP): 0.232

Product Information

• Purity: 95%