N-(5-iodo-4-methylpyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 16330
• Molecular Formular: C11H15IN2O
• Molecular Mass: 318.15407
• Monoisotopic Mass: 318.02291111
• SMILES: C(=O)(C(C)(C)C)Nc1cc(c(cn1)I)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(c(c1)C)I
• InChI: InChI=1S/C11H15IN2O/c1-7-5-9(13-6-8(7)12)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: UXKKWMDNOQJJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-iodo-4-methylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-iodo-4-methylpyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Iodo-4-methyl-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(5-Iodo-4-methyl-pyridin-2-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 179554-56-4
• MDL Number: MFCD07366724
• PubChem SID: 160979637
• PubChem CID: 17750196

CALCULATED PROPERTIES

• Acid pKa: 11.984634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8270931
• LogD (pH = 7.4): 3.8296006
• Log P: 3.8296435
• Molar Refractivity: 71.1837 cm^3
• Polarizability: 26.753775 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113.5-113-7°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000321

Other Notes
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