5-(1-chloroethyl)-3-(furan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 254511
• Molecular Formular: C8H7ClN2O2
• Molecular Mass: 198.60638
• Monoisotopic Mass: 198.01960515
• SMILES: n1c(noc1C(Cl)C)c1occc1
• Canonical SMILES: CC(c1onc(n1)c1ccco1)Cl
• InChI: InChI=1S/C8H7ClN2O2/c1-5(9)8-10-7(11-13-8)6-3-2-4-12-6/h2-5H,1H3
• InChIKey: POHJBSGNXADHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971343
• PubChem SID: 164310421
• PubChem CID: 43810477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5142517
• LogD (pH = 7.4): 2.5142517
• Log P: 2.5142517
• Molar Refractivity: 58.1639 cm^3
• Polarizability: 18.200851 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%