ethyl 2-(chloromethyl)-1,3-oxazole-5-carboxylate

• ChemBase ID: 168474
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: n1cc(oc1CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(o1)CCl
• InChI: InChI=1S/C7H8ClNO3/c1-2-11-7(10)5-4-9-6(3-8)12-5/h4H,2-3H2,1H3
• InChIKey: HDCJQTJCGOSGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chloromethyl)-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(chloromethyl)-1,3-oxazole-5-carboxylate
• Synonyms: 2-(Chloromethyl)-5-oxazolecarboxylic Acid Ethyl Ester; 2-Chloromethyl-5-ethoxycarbonyloxazole; Ethyl 2-(Chloromethyl)oxazole-5-carboxylate

Database IDs

• CAS Number: 96315-26-3
• PubChem SID: 162262606
• PubChem CID: 14475374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8558318
• LogD (pH = 7.4): 0.8558318
• Log P: 0.8558318
• Molar Refractivity: 42.6127 cm^3
• Polarizability: 16.43237 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E901980

Ethyl 2-(Chloromethyl)oxazole-5-carboxylate is used in the preparation of benzofuranyloxazole derivatives as fluorescence labeling agents.

REFERENCES

• Grynkiewicz, G., et al.: J. Biol. Chem., 260, 3440 (1985)
• Nagaoka, H., et al.: Anal. Sci., 5, 525 (1985)