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

• ChemBase ID: 16689
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n12c(=NC(CC1=O)(C(=O)O)C)cccc2
• Canonical SMILES: OC(=O)C1(C)CC(=O)n2c(=N1)cccc2
• InChI: InChI=1S/C10H10N2O3/c1-10(9(14)15)6-8(13)12-5-3-2-4-7(12)11-10/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: WIALVETYYPLERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01305750
• PubChem SID: 160979996
• PubChem CID: 404241

CALCULATED PROPERTIES

• Acid pKa: 3.802226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5817252
• LogD (pH = 7.4): -3.1199272
• Log P: -0.022019623
• Molar Refractivity: 53.2485 cm^3
• Polarizability: 19.732546 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