ethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 167168
• Molecular Formular: C13H11Cl2NO3
• Molecular Mass: 300.13734
• Monoisotopic Mass: 299.01159858
• SMILES: c1(c(c(ccc1)Cl)c1c(c(on1)C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3
• InChIKey: FKLYNWKQFIKJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• Synonyms: 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic Acid Ethyl Ester; ETHYL 3-(2,6-DICHLORO-PHENYL)-5-METHYL-ISOXAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 24248-21-3
• PubChem SID: 162261301
• PubChem CID: 90426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1388025
• LogD (pH = 7.4): 4.1388025
• Log P: 4.1388025
• Molar Refractivity: 73.7974 cm^3
• Polarizability: 29.119326 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-white Solid

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - D435965

Used in the preparation of novel isoxazole carboxamides as growth hormones.

REFERENCES

• Liu, B. et al.; Bioorg. Med. Chem. Lett. 14, 5223 (2004)