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

• ChemBase ID: 802862
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: C(N)c1onc(n1)c1cc(ccc1)Cl
• Canonical SMILES: NCc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C9H8ClN3O/c10-7-3-1-2-6(4-7)9-12-8(5-11)14-13-9/h1-4H,5,11H2
• InChIKey: RNPITVFPXBNOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC Traditional name: [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
• Synonyms: 1-[3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]METHANAMINE

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8315754
• Log P: 2.0116742
• Molar Refractivity: 64.6904 cm^3
• Polarizability: 20.96402 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4006241

PROPERTIES

Product Information

• Purity: 98%