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

• ChemBase ID: 114496
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(ncc(o1)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H13NO4/c1-3-17-13(15)12-14-8-11(18-12)9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3
• InChIKey: YTFWDPLAXJZJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091666
• PubChem SID: 162099490
• PubChem CID: 52903544

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8625222
• LogD (pH = 7.4): 1.8625222
• Log P: 1.8625222
• Molar Refractivity: 64.4954 cm^3
• Polarizability: 26.060259 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.555

Product Information

• Purity: 95%