3-bromo-N-tert-butyl-4-methoxybenzamide

• ChemBase ID: 796459
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: c1(cc(c(cc1)OC)Br)C(=O)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1Br)C(=O)NC(C)(C)C
• InChI: InChI=1S/C12H16BrNO2/c1-12(2,3)14-11(15)8-5-6-10(16-4)9(13)7-8/h5-7H,1-4H3,(H,14,15)
• InChIKey: WFJKTBWZNWXGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-tert-butyl-4-methoxybenzamide
• IUPAC Traditional name: 3-bromo-N-tert-butyl-4-methoxybenzamide
• Synonyms: 3-BroMo-N-(tert-butyl)-4-MethoxybenzaMide

Database IDs

• CAS Number: 356550-24-8

CALCULATED PROPERTIES

• Acid pKa: 14.970235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7126029
• LogD (pH = 7.4): 2.712603
• Log P: 2.712603
• Molar Refractivity: 67.9247 cm^3
• Polarizability: 25.859428 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%