4-(1,2,4-oxadiazol-5-yl)aniline

• ChemBase ID: 273503
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1c(onc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ncno1
• InChI: InChI=1S/C8H7N3O/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,9H2
• InChIKey: LKIGQRFSSGGKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,4-oxadiazol-5-yl)aniline
• IUPAC Traditional name: 4-(1,2,4-oxadiazol-5-yl)aniline
• Synonyms: 4-(1,2,4-oxadiazol-5-yl)aniline

Database IDs

• MDL Number: MFCD14588840
• PubChem SID: 164329413
• PubChem CID: 51980416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84681016
• LogD (pH = 7.4): 0.847112
• Log P: 0.8471159
• Molar Refractivity: 56.4761 cm^3
• Polarizability: 16.851759 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%