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

• ChemBase ID: 23767
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: c1(cnc(cc1)NC(=O)C(C)(C)C)C(OC)OC
• Canonical SMILES: COC(c1ccc(nc1)NC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)12(16)15-10-7-6-9(8-14-10)11(17-4)18-5/h6-8,11H,1-5H3,(H,14,15,16)
• InChIKey: KQNWRRORVRRBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(dimethoxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[5-(dimethoxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-(5-Dimethoxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(5-Dimethoxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 898561-69-8
• MDL Number: MFCD08688590
• PubChem SID: 160987074
• PubChem CID: 24229198

CALCULATED PROPERTIES

• Acid pKa: 11.990334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5390377
• LogD (pH = 7.4): 2.5419095
• Log P: 2.541957
• Molar Refractivity: 70.1282 cm^3
• Polarizability: 26.750612 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

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H20N2O3

DETAILS

Sigma Aldrich - ADE000393

Other Notes
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