6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 41557
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1c2cc(C(C)(C)C)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C12H15NO2/c1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10/h4-6H,7H2,1-3H3,(H,13,14)
• InChIKey: RBEMVEIJGYOVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-tert-butyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(tert-Butyl)-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 6238-96-6
• MDL Number: MFCD03830266
• PubChem SID: 162046320
• PubChem CID: 5129950

CALCULATED PROPERTIES

• Acid pKa: 11.616916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.29967
• LogD (pH = 7.4): 2.2996452
• Log P: 2.2996702
• Molar Refractivity: 59.491 cm^3
• Polarizability: 22.439966 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%