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

• ChemBase ID: 43966
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1(nnco1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ocnn1
• InChI: InChI=1S/C8H7N3O/c9-7-3-1-6(2-4-7)8-11-10-5-12-8/h1-5H,9H2
• InChIKey: WKERLKMCAVNWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,4-oxadiazol-2-yl)aniline
• IUPAC Traditional name: 4-(1,3,4-oxadiazol-2-yl)aniline
• Synonyms: 4-(1,3,4-Oxadiazol-2-yl)aniline; 2-(4-Aminophenyl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 35219-13-7
• MDL Number: MFCD08059433
• PubChem SID: 162048729
• PubChem CID: 16228096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15020445
• LogD (pH = 7.4): 0.15052573
• Log P: 0.15052983
• Molar Refractivity: 56.7856 cm^3
• Polarizability: 16.852182 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; 137-139°C; 155 - 157°C
• Hydrophobicity(logP): -0.415

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%