ethyl 2-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 810958
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: o1c(nc(c1)C(=O)OCC)c1cc(c(cc1)C)C
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H15NO3/c1-4-17-14(16)12-8-18-13(15-12)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3
• InChIKey: JBFAMFHXHWNASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxylate
• Synonyms: 2-(3,4-DIMETHYL-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7128854
• LogD (pH = 7.4): 3.7128854
• Log P: 3.5128856
• Molar Refractivity: 78.3533 cm^3
• Polarizability: 26.385519 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%