ethyl 2-oxo-1,2-dihydropyrimidine-5-carboxylate

• ChemBase ID: 279416
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c[nH]c(=O)nc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(=O)[nH]c1
• InChI: InChI=1S/C7H8N2O3/c1-2-12-6(10)5-3-8-7(11)9-4-5/h3-4H,2H2,1H3,(H,8,9,11)
• InChIKey: CFWYVWBOCSWZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-1,2-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-1H-pyrimidine-5-carboxylate
• Synonyms: ethyl 2-oxo-1,2-dihydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09863163
• PubChem SID: 164335326
• PubChem CID: 10658232

CALCULATED PROPERTIES

• Acid pKa: 9.436572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32317254
• LogD (pH = 7.4): -0.32664695
• Log P: -0.323128
• Molar Refractivity: 40.6708 cm^3
• Polarizability: 15.462779 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.815

Product Information

• Purity: 95%