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

• ChemBase ID: 44858
• Molecular Formular: C13H19BrN2O3
• Molecular Mass: 331.20556
• Monoisotopic Mass: 330.05790448
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)C(OC)OC
• Canonical SMILES: COC(c1cnc(c(c1)NC(=O)C(C)(C)C)Br)OC
• InChI: InChI=1S/C13H19BrN2O3/c1-13(2,3)12(17)16-9-6-8(7-15-10(9)14)11(18-4)19-5/h6-7,11H,1-5H3,(H,16,17)
• InChIKey: JHMUBDBYWXYWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12401644
• PubChem SID: 162049621
• PubChem CID: 46737844

CALCULATED PROPERTIES

• Acid pKa: 11.654588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.921772
• LogD (pH = 7.4): 2.921751
• Log P: 2.9217741
• Molar Refractivity: 78.2797 cm^3
• Polarizability: 29.671158 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H19BrN2O3

DETAILS

Sigma Aldrich - ADE000646

Other Notes
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