3-tert-butyl-5-(1-chloroethyl)-1,2,4-oxadiazole

• ChemBase ID: 254349
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: n1c(onc1C(C)(C)C)C(Cl)C
• Canonical SMILES: CC(c1onc(n1)C(C)(C)C)Cl
• InChI: InChI=1S/C8H13ClN2O/c1-5(9)6-10-7(11-12-6)8(2,3)4/h5H,1-4H3
• InChIKey: MOJSUKJPSSEAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-(1-chloroethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-tert-butyl-5-(1-chloroethyl)-1,2,4-oxadiazole
• Synonyms: 3-tert-butyl-5-(1-chloroethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD09802144
• PubChem SID: 164310259
• PubChem CID: 19764162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3908617
• LogD (pH = 7.4): 3.3908617
• Log P: 3.3908617
• Molar Refractivity: 48.6887 cm^3
• Polarizability: 18.290993 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.181

Product Information

• Purity: 95%