4-(5-butyl-1,3,4-oxadiazol-2-yl)aniline

• ChemBase ID: 40371
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(oc(n1)CCCC)c1ccc(N)cc1
• Canonical SMILES: CCCCc1nnc(o1)c1ccc(cc1)N
• InChI: InChI=1S/C12H15N3O/c1-2-3-4-11-14-15-12(16-11)9-5-7-10(13)8-6-9/h5-8H,2-4,13H2,1H3
• InChIKey: XPIHSQYFSYJQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-butyl-1,3,4-oxadiazol-2-yl)aniline
• IUPAC Traditional name: 4-(5-butyl-1,3,4-oxadiazol-2-yl)aniline
• Synonyms: 4-(5-Butyl-1,3,4-oxadiazol-2-yl)phenylamine; 4-[5-(But-1-yl)-1,3,4-oxadiazol-2-yl]aniline

Database IDs

• CAS Number: 100933-82-2
• MDL Number: MFCD06797387
• PubChem SID: 162045134
• PubChem CID: 2763465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8627956
• LogD (pH = 7.4): 1.8632618
• Log P: 1.8632678
• Molar Refractivity: 75.0552 cm^3
• Polarizability: 24.135971 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C; 119-121°C°C

Safety Information

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

Product Information

• Purity: >95%