3-(chloromethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole

• ChemBase ID: 86312
• Molecular Formular: C13H10ClN3O2
• Molecular Mass: 275.6904
• Monoisotopic Mass: 275.04615426
• SMILES: n1c(c2c(onc2c2ccccc2)C)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C13H10ClN3O2/c1-8-11(13-15-10(7-14)16-19-13)12(17-18-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: POUNHYXLWIDURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
• Synonyms: 3-(chloromethyl)-5-(5-methyl-3-phenylisoxazol-4-yl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 261349-42-2
• MDL Number: MFCD01934719
• PubChem SID: 162073428
• PubChem CID: 2798440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5979583
• LogD (pH = 7.4): 3.5979593
• Log P: 3.5979593
• Molar Refractivity: 82.5092 cm^3
• Polarizability: 28.105543 Å^3
• Polar Surface Area: 64.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%