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

• ChemBase ID: 259036
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: n1c(oc(n1)CCl)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)c1nnc(o1)CCl
• InChI: InChI=1S/C13H15ClN2O2/c1-2-3-8-17-11-6-4-10(5-7-11)13-16-15-12(9-14)18-13/h4-7H,2-3,8-9H2,1H3
• InChIKey: IBYSEZLPMYLUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09944310
• PubChem SID: 164314946
• PubChem CID: 24704953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.806092
• LogD (pH = 7.4): 2.806092
• Log P: 2.806092
• Molar Refractivity: 81.6159 cm^3
• Polarizability: 27.430698 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.763

Product Information

• Purity: 95%