3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole

• ChemBase ID: 267543
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: n1c(onc1CCl)C1CCOCC1
• Canonical SMILES: ClCc1noc(n1)C1CCOCC1
• InChI: InChI=1S/C8H11ClN2O2/c9-5-7-10-8(13-11-7)6-1-3-12-4-2-6/h6H,1-5H2
• InChIKey: STSMBDHYMUONLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17242175
• PubChem SID: 164323453
• PubChem CID: 50988922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3950722
• LogD (pH = 7.4): 1.3950722
• Log P: 1.3950722
• Molar Refractivity: 49.2431 cm^3
• Polarizability: 18.340162 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.047

Product Information

• Purity: 95%