ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate

• ChemBase ID: 287242
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: O=C(c1cnc(c2ccccc2)nc1O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)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 4-hydroxy-2-phenylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 55613-22-4
• MDL Number: MFCD00483297
• PubChem SID: 180672773
• PubChem CID: 657593

CALCULATED PROPERTIES

• Acid pKa: 12.312758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8002393
• LogD (pH = 7.4): 3.800235
• Log P: 3.8002403
• Molar Refractivity: 77.2017 cm^3
• Polarizability: 25.693916 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%