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

• ChemBase ID: 804580
• Molecular Formular: C9H8BrN3O
• Molecular Mass: 254.08332
• Monoisotopic Mass: 252.98507389
• SMILES: C(N)c1onc(n1)c1c(cccc1)Br
• Canonical SMILES: NCc1onc(n1)c1ccccc1Br
• InChI: InChI=1S/C9H8BrN3O/c10-7-4-2-1-3-6(7)9-12-8(5-11)14-13-9/h1-4H,5,11H2
• InChIKey: LNHOZECFPHEBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6094281
• LogD (pH = 7.4): 2.039577
• Log P: 2.2192318
• Molar Refractivity: 67.5084 cm^3
• Polarizability: 21.907837 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%