N-(2,3-dimethoxypyridin-4-yl)-2,2-dimethylpropanamide

• ChemBase ID: 44861
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)OC)OC
• Canonical SMILES: COc1c(ccnc1OC)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H18N2O3/c1-12(2,3)11(15)14-8-6-7-13-10(17-5)9(8)16-4/h6-7H,1-5H3,(H,13,14,15)
• InChIKey: OUTSFDFEIXJCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethoxypyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2,3-dimethoxypyridin-4-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2,3-Dimethoxypyridin-4-yl)pivalamide; N-(2,3-Dimethoxypyridin-4-yl)pivalamide

Database IDs

• MDL Number: MFCD12401647
• PubChem SID: 162049624
• PubChem CID: 46737847

CALCULATED PROPERTIES

• Acid pKa: 11.770068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.067357
• LogD (pH = 7.4): 2.0718596
• Log P: 2.0719352
• Molar Refractivity: 65.7064 cm^3
• Polarizability: 24.898123 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H18N2O3

DETAILS

Sigma Aldrich - ADE000649

Other Notes
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Legal Information
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