N-(6-methoxypyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 16336
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(C(C)(C)C)Nc1cccc(n1)OC
• Canonical SMILES: COc1cccc(n1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)10(14)13-8-6-5-7-9(12-8)15-4/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: TZEDXSWGTZESPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxypyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(6-methoxypyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(6-Methoxy-pyridin-2-yl)-2,2-dimethylpropionamide; N-(6-Methoxy-pyridin-2-yl)-2,2-dimethylpropionamide

Database IDs

• CAS Number: 851102-40-4
• MDL Number: MFCD07366732
• PubChem SID: 160979643
• PubChem CID: 17750200

CALCULATED PROPERTIES

• Acid pKa: 11.887096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8239574
• LogD (pH = 7.4): 2.8240492
• Log P: 2.824064
• Molar Refractivity: 59.5567 cm^3
• Polarizability: 22.363365 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - ADE000330

Other Notes
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