N-[2-bromo-5-(hydroxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 44907
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)CO
• Canonical SMILES: OCc1cnc(c(c1)NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)10(16)14-8-4-7(6-15)5-13-9(8)12/h4-5,15H,6H2,1-3H3,(H,14,16)
• InChIKey: JTCXLOHRNWOXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12401643
• PubChem SID: 162049670
• PubChem CID: 46737843

CALCULATED PROPERTIES

• Acid pKa: 11.67778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9997416
• LogD (pH = 7.4): 1.9997232
• Log P: 1.999745
• Molar Refractivity: 67.7474 cm^3
• Polarizability: 25.218407 Å^3
• Polar Surface Area: 62.22 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 - ADE000645

Other Notes
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