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

• ChemBase ID: 16332
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C(=O)(C(C)(C)C)Nc1c(cccn1)C(OC)OC
• Canonical SMILES: COC(c1cccnc1NC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)12(16)15-10-9(7-6-8-14-10)11(17-4)18-5/h6-8,11H,1-5H3,(H,14,15,16)
• InChIKey: BINVXEAOQKKXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethoxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[3-(dimethoxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-(3-Dimethoxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(3-Dimethoxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 824429-53-0
• MDL Number: MFCD07366726
• PubChem SID: 160979639
• PubChem CID: 17998791

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.537724
• LogD (pH = 7.4): 2.541882
• Log P: 2.541957
• Molar Refractivity: 70.1282 cm^3
• Polarizability: 26.750916 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.691141
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 61.3-61.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000324

Other Notes
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