ethyl 6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate

• ChemBase ID: 39764
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(c(=O)[nH]c(nc1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-2-18-13(17)10-8-14-11(15-12(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15,16)
• InChIKey: JSIHCFJCICVJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-2-phenyl-3H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 6-oxo-2-phenyl-1,6-dihydro-5-pyrimidinecarboxylate; 5-(Ethoxycarbonyl)-2-phenylpyrimidin-4(3H)-one; Ethyl 1,6-dihydro-6-oxo-2-phenylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 55613-22-4
• MDL Number: MFCD00695462; MFCD00483297
• PubChem SID: 161003071
• PubChem CID: 657593

CALCULATED PROPERTIES

• Acid pKa: 11.050618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6683674
• LogD (pH = 7.4): 1.6682829
• Log P: 1.6683689
• Molar Refractivity: 65.6122 cm^3
• Polarizability: 24.955519 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 212 °C; 209-212°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%