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

• ChemBase ID: 17478
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: c1(c2c(cccc2)Cl)nc(on1)CN
• Canonical SMILES: NCc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C9H8ClN3O/c10-7-4-2-1-3-6(7)9-12-8(5-11)14-13-9/h1-4H,5,11H2
• InChIKey: AMZQOYAZUMRSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC Traditional name: [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
• Synonyms: C-[3-(2-Chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-methylamine; 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine; (3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl)methanamine

Database IDs

• CAS Number: 883548-05-8
• MDL Number: MFCD07186490
• PubChem SID: 160980785
• PubChem CID: 3162720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4022697
• LogD (pH = 7.4): 1.8321613
• Log P: 2.0116742
• Molar Refractivity: 64.6904 cm^3
• Polarizability: 20.981766 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false