methyl 5-(3-iodophenyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 806572
• Molecular Formular: C11H8INO3
• Molecular Mass: 329.09059
• Monoisotopic Mass: 328.95489112
• SMILES: o1nc(cc1c1cc(ccc1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1cccc(c1)I
• InChI: InChI=1S/C11H8INO3/c1-15-11(14)9-6-10(16-13-9)7-3-2-4-8(12)5-7/h2-6H,1H3
• InChIKey: UHXBOKFBICKPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-iodophenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(3-iodophenyl)-1,2-oxazole-3-carboxylate
• Synonyms: METHYL 5-(3-IODOPHENYL)ISOXAZOLE-3-CARBOXYLATE

Database IDs

• CAS Number: 609848-44-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0232894
• LogD (pH = 7.4): 3.0232894
• Log P: 3.0232894
• Molar Refractivity: 67.5295 cm^3
• Polarizability: 26.871439 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%