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

• ChemBase ID: 30351
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12=NC(=O)CC(n1ccc(c2)C)(C(=O)O)C
• Canonical SMILES: Cc1ccn2c(=NC(=O)CC2(C)C(=O)O)c1
• InChI: InChI=1S/C11H12N2O3/c1-7-3-4-13-8(5-7)12-9(14)6-11(13,2)10(15)16/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: USWIJJMJPPKQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H,3H,4H-pyrido[1,2-a]pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 4,8-dimethyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxylic acid
• Synonyms: 4,8-Dimethyl-2-oxo-3,4-dihydro-2H-pyrido[1,2-a]-pyrimidine-4-carboxylic acid; 4,8-Dimethyl-2-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01304083
• PubChem SID: 160993658
• PubChem CID: 404237

CALCULATED PROPERTIES

• Acid pKa: 3.9505827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4559493
• LogD (pH = 7.4): -3.0855224
• Log P: 0.101412974
• Molar Refractivity: 57.7285 cm^3
• Polarizability: 21.55862 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.625

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%