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

• ChemBase ID: 273182
• Molecular Formular: C9H8BrN3O
• Molecular Mass: 254.08332
• Monoisotopic Mass: 252.98507389
• SMILES: n1c(oc(n1)CN)c1cc(Br)ccc1
• Canonical SMILES: NCc1nnc(o1)c1cccc(c1)Br
• InChI: InChI=1S/C9H8BrN3O/c10-7-3-1-2-6(4-7)9-13-12-8(5-11)14-9/h1-4H,5,11H2
• InChIKey: FMXBUUMIALSMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10696505
• PubChem SID: 164329092
• PubChem CID: 52333379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72833866
• LogD (pH = 7.4): 0.74042
• Log P: 0.9471433
• Molar Refractivity: 67.5084 cm^3
• Polarizability: 21.904646 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.537

Product Information

• Purity: 95%; 98%