3-butyl-5-(1-chloroethyl)-1,2,4-oxadiazole

• ChemBase ID: 254439
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: n1c(onc1CCCC)C(Cl)C
• Canonical SMILES: CCCCc1noc(n1)C(Cl)C
• InChI: InChI=1S/C8H13ClN2O/c1-3-4-5-7-10-8(6(2)9)12-11-7/h6H,3-5H2,1-2H3
• InChIKey: ZENRJUHCFROHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802181
• PubChem SID: 164310349
• PubChem CID: 19764157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1047642
• LogD (pH = 7.4): 3.1047642
• Log P: 3.1047642
• Molar Refractivity: 48.8152 cm^3
• Polarizability: 18.291416 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%