ethyl pyrimidine-4-carboxylate

• ChemBase ID: 803900
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1c(ncnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccncn1
• InChI: InChI=1S/C7H8N2O2/c1-2-11-7(10)6-3-4-8-5-9-6/h3-5H,2H2,1H3
• InChIKey: DWRWSNAREGLUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl pyrimidine-4-carboxylate
• Synonyms: ETHYL 4-PYRIMIDINECARBOXYLATE

Database IDs

• CAS Number: 62846-82-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5958685
• LogD (pH = 7.4): 0.5958707
• Log P: 0.5958707
• Molar Refractivity: 39.1242 cm^3
• Polarizability: 14.852857 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%