ethyl 2-(2-methoxypyrimidin-5-yl)-2-oxoacetate

• ChemBase ID: 796732
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: O(C(=O)C(=O)c1cnc(nc1)OC)CC
• Canonical SMILES: CCOC(=O)C(=O)c1cnc(nc1)OC
• InChI: InChI=1S/C9H10N2O4/c1-3-15-8(13)7(12)6-4-10-9(14-2)11-5-6/h4-5H,3H2,1-2H3
• InChIKey: BENZQDKAHBKPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-methoxypyrimidin-5-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(2-methoxypyrimidin-5-yl)-2-oxoacetate
• Synonyms: Ethyl 2-(2-MethoxypyriMidin-5-yl)-2-oxoacetate

Database IDs

• CAS Number: 1346597-52-1

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.824127
• LogD (pH = 7.4): 0.8241272
• Log P: 0.8241272
• Molar Refractivity: 50.8469 cm^3
• Polarizability: 19.378038 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%