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

• ChemBase ID: 814612
• Molecular Formular: C13H11ClN2O3
• Molecular Mass: 278.69104
• Monoisotopic Mass: 278.0458199
• SMILES: c1(c(nc(nc1)c1ccc(cc1)Cl)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClN2O3/c1-2-19-13(18)10-7-15-11(16-12(10)17)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,15,16,17)
• InChIKey: QRCGEXTZQXTKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56406-33-8

CALCULATED PROPERTIES

• Acid pKa: 12.312908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3644276
• LogD (pH = 7.4): 4.3644233
• Log P: 4.3644285
• Molar Refractivity: 82.0065 cm^3
• Polarizability: 27.595314 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%