N-(5-iodo-6-methylpyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 23733
• Molecular Formular: C11H15IN2O
• Molecular Mass: 318.15407
• Monoisotopic Mass: 318.02291111
• SMILES: c1(c(nc(cc1)NC(=O)C(C)(C)C)C)I
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(c(n1)C)I
• InChI: InChI=1S/C11H15IN2O/c1-7-8(12)5-6-9(13-7)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: WLPJFPZGLUXQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-iodo-6-methylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-iodo-6-methylpyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Iodo-6-methyl-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(5-Iodo-6-methyl-pyridin-2-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 676588-16-2
• MDL Number: MFCD04150999
• PubChem SID: 160987040
• PubChem CID: 834281

CALCULATED PROPERTIES

• Acid pKa: 11.991409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4452255
• LogD (pH = 7.4): 3.4475517
• Log P: 3.4475923
• Molar Refractivity: 70.734 cm^3
• Polarizability: 26.755444 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H15IN2O

DETAILS

Sigma Aldrich - ADE000322

Other Notes
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