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

• ChemBase ID: 248422
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: n1c(noc1COC)CCl
• Canonical SMILES: COCc1nc(no1)CCl
• InChI: InChI=1S/C5H7ClN2O2/c1-9-3-5-7-4(2-6)8-10-5/h2-3H2,1H3
• InChIKey: CRNLTGYOWHROHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015846-54-4
• MDL Number: MFCD09971270
• PubChem SID: 164304332
• PubChem CID: 21616662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8612504
• LogD (pH = 7.4): 0.8612504
• Log P: 0.8612504
• Molar Refractivity: 36.9458 cm^3
• Polarizability: 13.680805 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.146

Product Information

• Purity: 95%