3-(4-phenylphenyl)-1,2-oxazol-5-amine

• ChemBase ID: 44136
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: c1c(noc1N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Nc1onc(c1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H12N2O/c16-15-10-14(17-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,16H2
• InChIKey: MKTGTKMMOOARLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-phenylphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-[1,1'-Biphenyl]-4-yl-5-isoxazolamine

Database IDs

• MDL Number: MFCD07382884
• PubChem SID: 162048899
• PubChem CID: 5225346

CALCULATED PROPERTIES

• Acid pKa: 15.772601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2783573
• LogD (pH = 7.4): 3.278456
• Log P: 3.2784574
• Molar Refractivity: 71.3541 cm^3
• Polarizability: 29.468948 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%