N-(5-iodo-3-methylpyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 23732
• Molecular Formular: C11H15IN2O
• Molecular Mass: 318.15407
• Monoisotopic Mass: 318.02291111
• SMILES: c1(cnc(c(c1)C)NC(=O)C(C)(C)C)I
• Canonical SMILES: Ic1cnc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H15IN2O/c1-7-5-8(12)6-13-9(7)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: LRQWADXLVLGBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-iodo-3-methylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-iodo-3-methylpyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Iodo-3-methyl-pyridin-2-yl)-2,2-dimethyl-propionamide; 5-Iodo-3-methyl-2-(pivaloylamino)pyridine; N-(5-Iodo-3-methyl-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(5-Iodo-3-methyl-2-pyridyl)pivalamide; 5-Iodo-3-methyl-2-(2,2,2-trimethylacetamido)pyridine; 5-碘-3-甲基-2-(2,2,2-三甲基乙酰氨基)吡啶

Database IDs

• CAS Number: 677327-29-6
• MDL Number: MFCD04218302
• PubChem SID: 160987039
• PubChem CID: 977179

CALCULATED PROPERTIES

• Acid pKa: 12.034417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.828655
• LogD (pH = 7.4): 3.8296216
• Log P: 3.8296435
• Molar Refractivity: 71.1837 cm^3
• Polarizability: 26.75428 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H15IN2O

DETAILS

Sigma Aldrich - ADE000320

Other Notes
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