4-(1,2,4-oxadiazol-3-yl)aniline hydrobromide

• ChemBase ID: 270744
• Molecular Formular: C8H8BrN3O
• Molecular Mass: 242.07262
• Monoisotopic Mass: 240.98507389
• SMILES: n1c(noc1)c1ccc(N)cc1.Br
• Canonical SMILES: Nc1ccc(cc1)c1nocn1.Br
• InChI: InChI=1S/C8H7N3O.BrH/c9-7-3-1-6(2-4-7)8-10-5-12-11-8;/h1-5H,9H2;1H
• InChIKey: ILPPSSDKAGMJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,4-oxadiazol-3-yl)aniline hydrobromide
• IUPAC Traditional name: 4-(1,2,4-oxadiazol-3-yl)aniline hydrobromide
• Synonyms: 4-(1,2,4-oxadiazol-3-yl)aniline hydrobromide

Database IDs

• MDL Number: MFCD17976989
• PubChem SID: 164326654
• PubChem CID: 50987359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.33792
• LogD (pH = 7.4): 1.3383939
• Log P: 1.3384
• Molar Refractivity: 56.7856 cm^3
• Polarizability: 16.850164 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%