5-(1-chloro-2-methylpropan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

• ChemBase ID: 291354
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: Cc1ccc(c2noc(C(C)(C)CCl)n2)cc1
• Canonical SMILES: ClCC(c1onc(n1)c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C13H15ClN2O/c1-9-4-6-10(7-5-9)11-15-12(17-16-11)13(2,3)8-14/h4-7H,8H2,1-3H3
• InChIKey: WAZNIYBWXVNEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloro-2-methylpropan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-chloro-2-methylpropan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
• Synonyms: 5-(1-Chloro-2-methylpropan-2-yl)-3-(p-tolyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 1072944-73-0
• MDL Number: MFCD11504918
• PubChem SID: 180676885
• PubChem CID: 46739153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7513227
• LogD (pH = 7.4): 4.7513227
• Log P: 4.7513227
• Molar Refractivity: 80.0952 cm^3
• Polarizability: 26.580194 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%