ethyl 6-hydroxypyrimidine-4-carboxylate

• ChemBase ID: 815609
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1c(ncnc1O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(O)ncn1
• InChI: InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-6(10)9-4-8-5/h3-4H,2H2,1H3,(H,8,9,10)
• InChIKey: RDEDWQDJPRDEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxypyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxypyrimidine-4-carboxylate
• Synonyms: ethyl 6-hydroxypyrimidine-4-carboxylate

Database IDs

• CAS Number: 223788-14-5

CALCULATED PROPERTIES

• Acid pKa: 11.534596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8867622
• LogD (pH = 7.4): 0.8867315
• Log P: 0.8867629
• Molar Refractivity: 41.4186 cm^3
• Polarizability: 15.520171 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%