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

• ChemBase ID: 293139
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: O=C(c1cc(c2ccc(OC)cc2)no1)OCC
• Canonical SMILES: CCOC(=O)c1onc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H13NO4/c1-3-17-13(15)12-8-11(14-18-12)9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3
• InChIKey: FNEYQBSORYQAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 376623-69-7
• MDL Number: MFCD08446406
• PubChem SID: 180678670
• PubChem CID: 776513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4934816
• LogD (pH = 7.4): 2.4934816
• Log P: 2.4934816
• Molar Refractivity: 65.3788 cm^3
• Polarizability: 26.056513 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%