ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate

• ChemBase ID: 71417
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1(c(ncnc1O)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(O)ncnc1O
• InChI: InChI=1S/C8H10N2O4/c1-2-14-6(11)3-5-7(12)9-4-10-8(5)13/h4H,2-3H2,1H3,(H2,9,10,12,13)
• InChIKey: CXFWVKQYNKXWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate
• IUPAC Traditional name: ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate
• Synonyms: Ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate

Database IDs

• CAS Number: 1095822-20-0
• MDL Number: MFCD20527459
• PubChem SID: 162037007
• PubChem CID: 57538087

CALCULATED PROPERTIES

• Acid pKa: 11.312771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7719694
• LogD (pH = 7.4): 0.7719178
• Log P: 0.77197015
• Molar Refractivity: 48.1364 cm^3
• Polarizability: 18.02917 Å^3
• Polar Surface Area: 92.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%