ethyl 6-oxo-1,6-dihydropyrimidine-5-carboxylate

• ChemBase ID: 293482
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: C(OC(=O)c1cnc[nH]c1=O)C
• Canonical SMILES: CCOC(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-4H,2H2,1H3,(H,8,9,10)
• InChIKey: PLMIZYMXBHSARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxo-1,6-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-3H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-hydroxypyrimidine-5-carboxylate

Database IDs

• CAS Number: 4786-52-1
• MDL Number: MFCD00235034
• PubChem SID: 180679013
• PubChem CID: 96347

CALCULATED PROPERTIES

• Acid pKa: 11.41003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2345064
• LogD (pH = 7.4): -0.23454185
• Log P: -0.23450422
• Molar Refractivity: 40.4512 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+%