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

• ChemBase ID: 31668
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1(nnco1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nnco1
• InChI: InChI=1S/C8H7N3O/c9-7-3-1-2-6(4-7)8-11-10-5-12-8/h1-5H,9H2
• InChIKey: BNGIMWCROMYOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3,4-oxadiazol-2-yl)aniline
• IUPAC Traditional name: 3-(1,3,4-oxadiazol-2-yl)aniline
• Synonyms: 3-[1,3,4]Oxadiazol-2-yl-phenylamine; 3-(1,3,4-oxadiazol-2-yl)aniline

Database IDs

• CAS Number: 5378-35-8
• MDL Number: MFCD00099501
• PubChem SID: 160994975
• PubChem CID: 16228097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14908591
• LogD (pH = 7.4): 0.15051162
• Log P: 0.15052983
• Molar Refractivity: 56.7856 cm^3
• Polarizability: 16.856533 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): -0.466

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%