ethyl 6-oxo-3,6-dihydropyrimidine-4-carboxylate

• ChemBase ID: 294749
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: O=C(c1[nH]cnc(=O)c1)OCC
• Canonical SMILES: CCOC(=O)c1cc(=O)nc[nH]1
• 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-oxo-3,6-dihydropyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-oxo-3H-pyrimidine-4-carboxylate
• Synonyms: Ethyl 6-oxo-3,6-dihydropyrimidine-4-carboxylate

Database IDs

• CAS Number: 223788-14-5
• MDL Number: MFCD11113094
• PubChem SID: 180680280
• PubChem CID: 19018801

CALCULATED PROPERTIES

• Acid pKa: 6.5102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5718697
• LogD (pH = 7.4): -1.2509472
• Log P: -0.5351241
• Molar Refractivity: 41.4822 cm^3
• Polarizability: 15.462779 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%