5-tert-butyl-3-isocyanato-1,2-oxazole

• ChemBase ID: 798455
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: o1nc(cc1C(C)(C)C)N=C=O
• Canonical SMILES: O=C=Nc1noc(c1)C(C)(C)C
• InChI: InChI=1S/C8H10N2O2/c1-8(2,3)6-4-7(9-5-11)10-12-6/h4H,1-3H3
• InChIKey: IQMVRIMSTBTDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-3-isocyanato-1,2-oxazole
• IUPAC Traditional name: 5-tert-butyl-3-isocyanato-1,2-oxazole
• Synonyms: 5-tert-butyl-3-isocyanatoisoxazole; 5-(1,1-dimethylethyl)-3-isocyanatoisoxazole

Database IDs

• CAS Number: 55809-53-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3068619
• LogD (pH = 7.4): 2.3068619
• Log P: 2.3068619
• Molar Refractivity: 45.4289 cm^3
• Polarizability: 15.98342 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%