N-{[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopropanamine

• ChemBase ID: 234600
• Molecular Formular: C12H12BrN3O
• Molecular Mass: 294.14718
• Monoisotopic Mass: 293.01637402
• SMILES: c1(nnc(o1)CNC1CC1)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nnc(o1)CNC1CC1
• InChI: InChI=1S/C12H12BrN3O/c13-10-4-2-1-3-9(10)12-16-15-11(17-12)7-14-8-5-6-8/h1-4,8,14H,5-7H2
• InChIKey: IRPUAABVWRCSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopropanamine
• Synonyms: N-{[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl}-N-cyclopropylamine

Database IDs

• MDL Number: MFCD06357329
• PubChem SID: 164290510
• PubChem CID: 2507679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11904091
• LogD (pH = 7.4): 1.6205709
• Log P: 1.8452883
• Molar Refractivity: 79.4942 cm^3
• Polarizability: 26.661985 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%