[3-(3,5-dimethylphenyl)-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 810911
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: NCc1onc(c1)c1cc(cc(c1)C)C
• Canonical SMILES: NCc1onc(c1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C12H14N2O/c1-8-3-9(2)5-10(4-8)12-6-11(7-13)15-14-12/h3-6H,7,13H2,1-2H3
• InChIKey: SZLKZVPHFUJXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethylphenyl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(3,5-dimethylphenyl)-1,2-oxazol-5-yl]methanamine
• Synonyms: C-[3-(3,5-DIMETHYL-PHENYL)-ISOXAZOL-5-YL]-METHYLAMINE

Database IDs

• CAS Number: 885273-62-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28244266
• LogD (pH = 7.4): 1.95403
• Log P: 2.4434793
• Molar Refractivity: 60.6975 cm^3
• Polarizability: 24.189266 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%