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

• ChemBase ID: 22332
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(C(C)(C)C)Nc1cc(ccn1)OC
• Canonical SMILES: COc1ccnc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)10(14)13-9-7-8(15-4)5-6-12-9/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: PLKXCRFGEHVAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxypyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-methoxypyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Methoxy-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(4-Methoxy-pyridin-2-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 898561-60-9
• MDL Number: MFCD08235130
• PubChem SID: 160985639
• PubChem CID: 24229175

CALCULATED PROPERTIES

• Acid pKa: 11.872456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9546385
• LogD (pH = 7.4): 2.2246299
• Log P: 2.2296064
• Molar Refractivity: 59.2432 cm^3
• Polarizability: 22.357267 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000364

Other Notes
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