5-(4-bromophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116213
• Molecular Formular: C8H6BrN3O
• Molecular Mass: 240.05674
• Monoisotopic Mass: 238.96942383
• SMILES: o1c(nnc1N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C8H6BrN3O/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: UNSGGKLETSYTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-bromophenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(4-bromophenyl)-1,3,4-oxadiazol-2-amine; 5-(4-Bromo-phenyl)-[1,3,4]oxadiazol-2-ylamine

Database IDs

• CAS Number: 33621-62-4
• MDL Number: MFCD00461383
• PubChem SID: 162102185
• PubChem CID: 356897

CALCULATED PROPERTIES

• Acid pKa: 12.921207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6035323
• LogD (pH = 7.4): 1.6035312
• Log P: 1.6035324
• Molar Refractivity: 63.8817 cm^3
• Polarizability: 19.73758 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Partition Coefficient: 3.022
• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%; 95+%