3-(4-tert-butylphenyl)-1,2-oxazol-5-amine

• ChemBase ID: 269948
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1c(noc1N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1noc(c1)N)(C)C
• InChI: InChI=1S/C13H16N2O/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(14)16-15-11/h4-8H,14H2,1-3H3
• InChIKey: BDMVJTHOQVOKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-tert-butylphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-tert-butylphenyl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD07382880
• PubChem SID: 164325858
• PubChem CID: 3451043

CALCULATED PROPERTIES

• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.7750845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1761787
• LogD (pH = 7.4): 3.176287
• Log P: 3.1762881
• Molar Refractivity: 64.8838 cm^3
• Polarizability: 25.708788 Å^3

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 3.693

Product Information

• Purity: 95%