2-(5-bromopyridin-2-yl)-N-tert-butylacetamide

• ChemBase ID: 290637
• Molecular Formular: C11H15BrN2O
• Molecular Mass: 271.1536
• Monoisotopic Mass: 270.03677511
• SMILES: O=C(NC(C)(C)C)Cc1ncc(Br)cc1
• Canonical SMILES: O=C(NC(C)(C)C)Cc1ccc(cn1)Br
• InChI: InChI=1S/C11H15BrN2O/c1-11(2,3)14-10(15)6-9-5-4-8(12)7-13-9/h4-5,7H,6H2,1-3H3,(H,14,15)
• InChIKey: QHCBRCRSMMSJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-2-yl)-N-tert-butylacetamide
• IUPAC Traditional name: 2-(5-bromopyridin-2-yl)-N-tert-butylacetamide
• Synonyms: 2-(5-Bromopyridin-2-yl)-N-(tert-butyl)acetamide

Database IDs

• CAS Number: 1159000-89-1
• PubChem SID: 180676168
• PubChem CID: 46739529

CALCULATED PROPERTIES

• Acid pKa: 14.284914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.01804
• LogD (pH = 7.4): 2.0186105
• Log P: 2.0186176
• Molar Refractivity: 62.984 cm^3
• Polarizability: 24.486418 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%