ethyl 2-phenylpyrimidine-5-carboxylate

• ChemBase ID: 53746
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(C(=O)OCC)cnc(nc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C13H12N2O2/c1-2-17-13(16)11-8-14-12(15-9-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: ADXNMWBLJLAMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-phenylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-phenylpyrimidine-5-carboxylate
• Synonyms: Ethyl 2-phenylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 85386-14-7
• MDL Number: MFCD09863207
• PubChem SID: 162058509
• PubChem CID: 10489528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8033144
• LogD (pH = 7.4): 2.8033156
• Log P: 2.8033156
• Molar Refractivity: 74.9073 cm^3
• Polarizability: 25.080366 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95 °C; 94-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%