N-(6-bromopyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 53407
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: C(=O)(Nc1nc(Br)ccc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(n1)Br
• InChI: InChI=1S/C10H13BrN2O/c1-10(2,3)9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: OZYPPHLDZUUCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromopyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(6-bromopyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(6-Bromopyridin-2-yl)-2,2-dimethylpropanamide

Database IDs

• CAS Number: 221087-47-4
• MDL Number: MFCD08235018
• PubChem SID: 162058170
• PubChem CID: 9921361

CALCULATED PROPERTIES

• Acid pKa: 11.928696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3615491
• LogD (pH = 7.4): 3.36154
• Log P: 3.3615522
• Molar Refractivity: 61.245 cm^3
• Polarizability: 22.713257 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%