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

• ChemBase ID: 76085
• Molecular Formular: C8H8ClN3O2
• Molecular Mass: 213.62102
• Monoisotopic Mass: 213.03050419
• SMILES: n1c(c2c(onc2C)C)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1c(C)noc1C
• InChI: InChI=1S/C8H8ClN3O2/c1-4-7(5(2)13-11-4)8-10-6(3-9)12-14-8/h3H2,1-2H3
• InChIKey: UBNGKQCKUVRCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
• Synonyms: 3-(Chloromethyl)-5-(3,5-dimethylisoxazol-4-yl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 175205-42-2
• MDL Number: MFCD00052098
• PubChem SID: 162041003
• PubChem CID: 2735760

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7546101
• LogD (pH = 7.4): 1.7546196
• Log P: 1.7546197
• Molar Refractivity: 62.3365 cm^3
• Polarizability: 19.060907 Å^3
• Polar Surface Area: 64.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%