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

• ChemBase ID: 238774
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: n1c(noc1CCl)COc1cc(cc(c1)C)C
• Canonical SMILES: ClCc1onc(n1)COc1cc(C)cc(c1)C
• InChI: InChI=1S/C12H13ClN2O2/c1-8-3-9(2)5-10(4-8)16-7-11-14-12(6-13)17-15-11/h3-5H,6-7H2,1-2H3
• InChIKey: CESZZRILMRKVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578437
• PubChem SID: 164294684
• PubChem CID: 71756233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5785735
• LogD (pH = 7.4): 3.5785735
• Log P: 3.5785735
• Molar Refractivity: 66.5369 cm^3
• Polarizability: 24.788929 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.741

Product Information

• Purity: 95%