methyl 2-{5-oxo-5H,8H-imidazo[1,2-a]pyrimidin-7-yl}acetate

• ChemBase ID: 33896
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n12c([nH]c(cc1=O)CC(=O)OC)ncc2
• Canonical SMILES: COC(=O)Cc1cc(=O)n2c([nH]1)ncc2
• InChI: InChI=1S/C9H9N3O3/c1-15-8(14)5-6-4-7(13)12-3-2-10-9(12)11-6/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: JSQHWMCWOWRIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{5-oxo-5H,8H-imidazo[1,2-a]pyrimidin-7-yl}acetate
• IUPAC Traditional name: methyl 2-{5-oxo-8H-imidazo[1,2-a]pyrimidin-7-yl}acetate
• Synonyms: Methyl (5-oxo-5,8-dihydroimidazo[1,2-a]pyrimidin-7-yl)acetate

Database IDs

• MDL Number: MFCD09455048
• PubChem SID: 160997203
• PubChem CID: 16646088

CALCULATED PROPERTIES

• Acid pKa: 10.455787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.015994562
• LogD (pH = 7.4): -0.016336577
• Log P: -0.015973618
• Molar Refractivity: 52.9379 cm^3
• Polarizability: 19.28088 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false