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

• ChemBase ID: 254484
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: n1c(onc1CCC)C(Cl)C
• Canonical SMILES: CCCc1noc(n1)C(Cl)C
• InChI: InChI=1S/C7H11ClN2O/c1-3-4-6-9-7(5(2)8)11-10-6/h5H,3-4H2,1-2H3
• InChIKey: KZHHANWXUVKDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802199
• PubChem SID: 164310394
• PubChem CID: 19764160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.684525
• LogD (pH = 7.4): 2.6845253
• Log P: 2.6845253
• Molar Refractivity: 44.2142 cm^3
• Polarizability: 16.468632 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%