ethyl 5-(4-fluorophenyl)-1,3-oxazole-2-carboxylate

• ChemBase ID: 114494
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: c1(ncc(o1)c1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO3/c1-2-16-12(15)11-14-7-10(17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
• InChIKey: LDOGOQBEYDOXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-fluorophenyl)-1,3-oxazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-(4-fluorophenyl)-1,3-oxazole-2-carboxylate
• Synonyms: ethyl 5-(4-fluorophenyl)-1,3-oxazole-2-carboxylate

Database IDs

• MDL Number: MFCD21091664
• PubChem SID: 162099455
• PubChem CID: 52903543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1628954
• LogD (pH = 7.4): 2.1628954
• Log P: 2.1628954
• Molar Refractivity: 58.2486 cm^3
• Polarizability: 23.227705 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.752

Product Information

• Purity: 95%