5-ethoxy-2-(4-methoxyphenyl)-1,3-oxazole

• ChemBase ID: 40481
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(ncc(o1)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOc1cnc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H13NO3/c1-3-15-11-8-13-12(16-11)9-4-6-10(14-2)7-5-9/h4-8H,3H2,1-2H3
• InChIKey: AFQUGOKSOKISQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-(4-methoxyphenyl)-1,3-oxazole
• IUPAC Traditional name: 5-ethoxy-2-(4-methoxyphenyl)-1,3-oxazole
• Synonyms: 4-(5-Ethoxy-1,3-oxazol-2-yl)phenyl methyl ether

Database IDs

• CAS Number: 477867-59-7
• MDL Number: MFCD00793751
• PubChem SID: 162045244
• PubChem CID: 2763518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0706632
• LogD (pH = 7.4): 2.070664
• Log P: 2.070664
• Molar Refractivity: 68.7973 cm^3
• Polarizability: 23.462976 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%