ethyl 4-ethoxy-2-phenylpyrimidine-5-carboxylate

• ChemBase ID: 43516
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n1c(c(C(=O)OCC)cnc1c1ccccc1)OCC
• Canonical SMILES: CCOc1nc(ncc1C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C15H16N2O3/c1-3-19-14-12(15(18)20-4-2)10-16-13(17-14)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
• InChIKey: QIJXPLJLCFRKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethoxy-2-phenylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-ethoxy-2-phenylpyrimidine-5-carboxylate
• Synonyms: Ethyl 4-ethoxy-2-phenyl-5-pyrimidinecarboxylate; Ethyl 4-ethoxy-2-phenylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 122773-99-3
• MDL Number: MFCD00483313
• PubChem SID: 162048279
• PubChem CID: 14004401

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5833237
• LogD (pH = 7.4): 3.58339
• Log P: 3.5833907
• Molar Refractivity: 86.4326 cm^3
• Polarizability: 29.444845 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C

Safety Information

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

Product Information

• Purity: >95%