ethyl 2,6-dihydroxypyrimidine-4-carboxylate

• ChemBase ID: 814598
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1c(nc(nc1O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(O)nc(n1)O
• InChI: InChI=1S/C7H8N2O4/c1-2-13-6(11)4-3-5(10)9-7(12)8-4/h3H,2H2,1H3,(H2,8,9,10,12)
• InChIKey: OQIITSDYUWKGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dihydroxypyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2,6-dihydroxypyrimidine-4-carboxylate
• Synonyms: ethyl 2,6-dihydroxypyrimidine-4-carboxylate

Database IDs

• CAS Number: 1747-53-1

CALCULATED PROPERTIES

• Acid pKa: 11.7484255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2619834
• LogD (pH = 7.4): 1.2619644
• Log P: 1.2619836
• Molar Refractivity: 43.3455 cm^3
• Polarizability: 16.210657 Å^3
• Polar Surface Area: 92.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%