ethyl 2-(4-chlorophenyl)pyrimidine-5-carboxylate

• ChemBase ID: 814610
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: c1(cnc(nc1)c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClN2O2/c1-2-18-13(17)10-7-15-12(16-8-10)9-3-5-11(14)6-4-9/h3-8H,2H2,1H3
• InChIKey: RFMBVSYMEJYSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chlorophenyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(4-chlorophenyl)pyrimidine-5-carboxylate
• Synonyms: ethyl 2-(4-chlorophenyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 304693-58-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3675025
• LogD (pH = 7.4): 3.367504
• Log P: 3.367504
• Molar Refractivity: 79.7121 cm^3
• Polarizability: 26.95749 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%