N-(2-formyl-3-methoxypyridin-4-yl)-2,2-dimethylpropanamide

• ChemBase ID: 44867
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)OC)C=O
• Canonical SMILES: COc1c(ccnc1C=O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-12(2,3)11(16)14-8-5-6-13-9(7-15)10(8)17-4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: QADNQKKULUQQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-formyl-3-methoxypyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-formyl-3-methoxypyridin-4-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Formyl-3-methoxypyridin-4-yl)pivalamide; N-(2-Formyl-3-methoxypyridin-4-yl)pivalamide

Database IDs

• CAS Number: 1171919-99-5
• MDL Number: MFCD12922727
• PubChem SID: 162049630
• PubChem CID: 46737850

CALCULATED PROPERTIES

• Acid pKa: 11.862445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9959518
• LogD (pH = 7.4): 2.021839
• Log P: 2.0221944
• Molar Refractivity: 65.1285 cm^3
• Polarizability: 24.28399 Å^3
• Polar Surface Area: 68.29 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): C12H16N2O3

DETAILS

Sigma Aldrich - ADE000655

Other Notes
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Legal Information
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