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

• ChemBase ID: 257907
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n12c(=O)c(cnc1cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccn2c(c1)ncc(c2=O)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-2-3-12-8(4-6)11-5-7(9(12)13)10(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: VXWGYFKVZCOYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
• Synonyms: 8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 34662-59-4
• MDL Number: MFCD00067818
• PubChem SID: 164313817
• PubChem CID: 2800874

CALCULATED PROPERTIES

• Acid pKa: 3.8210957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3131571
• LogD (pH = 7.4): -2.883899
• 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: 241 - 243°C
• Hydrophobicity(logP): 0.232

Product Information

• Purity: 95%