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

• ChemBase ID: 33498
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: n1c(noc1CC(C)C)CCl
• Canonical SMILES: ClCc1noc(n1)CC(C)C
• InChI: InChI=1S/C7H11ClN2O/c1-5(2)3-7-9-6(4-8)10-11-7/h5H,3-4H2,1-2H3
• InChIKey: MLTXNTRNFCWCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 189130-85-6
• MDL Number: MFCD08691626
• PubChem SID: 160996805
• PubChem CID: 18332323

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: 16.468077 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%