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

• ChemBase ID: 34464
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c12ncc(c(=O)n1c(ccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C10H8N2O3/c1-6-3-2-4-8-11-5-7(10(14)15)9(13)12(6)8/h2-5H,1H3,(H,14,15)
• InChIKey: BGVXSKKYJAOHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-Methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 32092-27-6
• MDL Number: MFCD01690160
• PubChem SID: 160997771
• PubChem CID: 208416

CALCULATED PROPERTIES

• Acid pKa: 3.8210077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3545306
• LogD (pH = 7.4): -2.925229
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false