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

• ChemBase ID: 53240
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: n1c(noc1CCl)CCC(C)C
• Canonical SMILES: ClCc1onc(n1)CCC(C)C
• InChI: InChI=1S/C8H13ClN2O/c1-6(2)3-4-7-10-8(5-9)12-11-7/h6H,3-5H2,1-2H3
• InChIKey: HJXRPVMCMUCUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(3-methylbutyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(3-methylbutyl)-1,2,4-oxadiazole
• Synonyms: 5-(Chloromethyl)-3-isopentyl-1,2,4-oxadiazole; 5-(chloromethyl)-3-(3-methylbutyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD13196129
• PubChem SID: 162058003
• PubChem CID: 45792381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8881993
• LogD (pH = 7.4): 2.8881993
• Log P: 2.8881993
• Molar Refractivity: 48.8699 cm^3
• Polarizability: 18.290676 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.311

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%