N-(2-bromo-5-methoxypyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 44874
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)OC
• Canonical SMILES: COc1cnc(c(c1)NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)10(15)14-8-5-7(16-4)6-13-9(8)12/h5-6H,1-4H3,(H,14,15)
• InChIKey: ICUMHDBWIKRSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-5-methoxypyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-bromo-5-methoxypyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Bromo-5-methoxypyridin-3-yl)pivalamide; N-(2-Bromo-5-methoxypyridin-3-yl)pivalamide

Database IDs

• CAS Number: 1171920-11-8
• MDL Number: MFCD12922731
• PubChem SID: 162049637
• PubChem CID: 46737856

CALCULATED PROPERTIES

• Acid pKa: 11.54124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6094198
• LogD (pH = 7.4): 2.6093936
• Log P: 2.6094236
• Molar Refractivity: 67.3947 cm^3
• Polarizability: 25.277199 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H15BrN2O2

DETAILS

Sigma Aldrich - ADE000663

Other Notes
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