5-(chloromethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole

• ChemBase ID: 253532
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: n1c(noc1CCl)CC(C)C
• Canonical SMILES: ClCc1onc(n1)CC(C)C
• InChI: InChI=1S/C7H11ClN2O/c1-5(2)3-6-9-7(4-8)11-10-6/h5H,3-4H2,1-2H3
• InChIKey: QLUYYVAGHMXRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-isobutyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD09040567
• PubChem SID: 164309442
• PubChem CID: 16227881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4679601
• LogD (pH = 7.4): 2.4679601
• Log P: 2.4679601
• Molar Refractivity: 44.2689 cm^3
• Polarizability: 16.46787 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%