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

• ChemBase ID: 33005
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)C=O
• Canonical SMILES: O=Cc1cnc(c(c1)NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C11H13BrN2O2/c1-11(2,3)10(16)14-8-4-7(6-15)5-13-9(8)12/h4-6H,1-3H3,(H,14,16)
• InChIKey: GNGDIUMPJFTUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1142192-34-4
• MDL Number: MFCD12026755
• PubChem SID: 160996312
• PubChem CID: 46736873

CALCULATED PROPERTIES

• Acid pKa: 11.607302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4795964
• LogD (pH = 7.4): 2.4795716
• Log P: 2.479597
• Molar Refractivity: 67.5155 cm^3
• Polarizability: 24.675303 Å^3
• Polar Surface Area: 59.06 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): C11H13BrN2O2

DETAILS

Sigma Aldrich - ADE000617

Other Notes
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