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

• ChemBase ID: 50526
• Molecular Formular: C10H12BrIN2O
• Molecular Mass: 383.02355
• Monoisotopic Mass: 381.91777301
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)I
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(I)cnc1Br
• InChI: InChI=1S/C10H12BrIN2O/c1-10(2,3)9(15)14-7-4-6(12)5-13-8(7)11/h4-5H,1-3H3,(H,14,15)
• InChIKey: ZYYADPLXQGZEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13176626
• PubChem SID: 162055289
• PubChem CID: 46318091

CALCULATED PROPERTIES

• Acid pKa: 11.619023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6960387
• LogD (pH = 7.4): 3.6960144
• Log P: 3.6960392
• Molar Refractivity: 74.294 cm^3
• Polarizability: 28.127855 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

• Empirical Formula (Hill Notation): C10H12BrIN2O

DETAILS

Sigma Aldrich - ADE000695

Other Notes
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