2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

• ChemBase ID: 312188
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1c(noc1CCN)c1ccc(cc1)Cl
• Canonical SMILES: NCCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClN3O/c11-8-3-1-7(2-4-8)10-13-9(5-6-12)15-14-10/h1-4H,5-6,12H2
• InChIKey: WSMYALRGSVSHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
• Synonyms: 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine

Database IDs

• CAS Number: 885953-67-3
• MDL Number: MFCD06738202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8814634
• LogD (pH = 7.4): 0.43669906
• Log P: 2.2024546
• Molar Refractivity: 69.3898 cm^3
• Polarizability: 22.724985 Å^3
• Polar Surface Area: 64.94 Å^2