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

• ChemBase ID: 235455
• Molecular Formular: C8H6BrN3O
• Molecular Mass: 240.05674
• Monoisotopic Mass: 238.96942383
• SMILES: c1(c(non1)N)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nonc1N
• InChI: InChI=1S/C8H6BrN3O/c9-6-3-1-2-5(4-6)7-8(10)12-13-11-7/h1-4H,(H2,10,12)
• InChIKey: TVNCBEDFBBBGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-(3-bromophenyl)-1,2,5-oxadiazol-3-amine
• Synonyms: 4-(3-bromophenyl)-1,2,5-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD16779595
• PubChem SID: 164291365
• PubChem CID: 62501534

CALCULATED PROPERTIES

• Acid pKa: 13.944533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.129451
• LogD (pH = 7.4): 2.1294508
• Log P: 2.129451
• Molar Refractivity: 53.8295 cm^3
• Polarizability: 20.353746 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.857

Product Information

• Purity: 95%