4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]aniline

• ChemBase ID: 145108
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c1cc(ccc1c1nnc(o1)c1ccc(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1)c1nnc(o1)c1ccc(cc1)N
• InChI: InChI=1S/C14H12N4O/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,15-16H2
• InChIKey: MJZXFMSIHMJQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]aniline
• IUPAC Traditional name: 4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]aniline
• Synonyms: BAO; 2,5-Bis-(4-aminophenyl)-1,3,4-oxadiazole; 2,5-双(4-氨基苯基)-1,3,4-噁二唑

Database IDs

• CAS Number: 2425-95-8
• EC Number: 219-373-8
• MDL Number: MFCD00042667
• Beilstein Number: 243757
• PubChem SID: 24847311; 24860141; 162239318
• PubChem CID: 75505

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3451647
• LogD (pH = 7.4): 1.3463589
• Log P: 1.3463742
• Molar Refractivity: 96.5876 cm^3
• Polarizability: 28.270489 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-254 °C(lit.); 252-255 °C
• Fluorescence: λex 340 nm; λem 405 nm in DMSO

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: for fluorescence
• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C14H12N4O

DETAILS

Sigma Aldrich - 333522

Packaging
1 g in glass bottle

Sigma Aldrich - 11701

Other Notes
Fluorescent stain for DNA1,2