ethyl 5-(5-bromothiophen-2-yl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 80741
• Molecular Formular: C10H8BrNO3S
• Molecular Mass: 302.14442
• Monoisotopic Mass: 300.94082612
• SMILES: n1c(cc(c2ccc(s2)Br)o1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)c1ccc(s1)Br
• InChI: InChI=1S/C10H8BrNO3S/c1-2-14-10(13)6-5-7(15-12-6)8-3-4-9(11)16-8/h3-5H,2H2,1H3
• InChIKey: OIZZMDOBYXRSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(5-bromothiophen-2-yl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(5-bromothiophen-2-yl)-1,2-oxazole-3-carboxylate
• Synonyms: ethyl 5-(5-bromo-2-thienyl)-3-isoxazolecarboxylate

Database IDs

• CAS Number: 423768-50-7
• MDL Number: MFCD03407336
• PubChem SID: 162067861
• PubChem CID: 2776548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1630497
• LogD (pH = 7.4): 3.1630497
• Log P: 3.1630497
• Molar Refractivity: 62.5882 cm^3
• Polarizability: 25.19955 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%