N-(4-iodopyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 16277
• Molecular Formular: C10H13IN2O
• Molecular Mass: 304.12749
• Monoisotopic Mass: 304.00726105
• SMILES: C(=O)(C(C)(C)C)Nc1cnccc1I
• Canonical SMILES: O=C(C(C)(C)C)Nc1cnccc1I
• InChI: InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-6-12-5-4-7(8)11/h4-6H,1-3H3,(H,13,14)
• InChIKey: MWRKADKNFCJKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-iodopyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-iodopyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Iodo-pyridin-3-yl)-2,2-dimethyl-propionamide; N-(4-Iodo-3-pyridyl)pivalamide; 4-Iodo-3-(2,2,2-trimethylacetamido)pyridine; N-(4-Iodo-pyridin-3-yl)-2,2-dimethyl-propionamide; 4-碘-3-(2,2,2-三甲基乙酰氨基)吡啶

Database IDs

• CAS Number: 113975-32-9
• MDL Number: MFCD06659003
• PubChem SID: 160979584
• PubChem CID: 10447729

CALCULATED PROPERTIES

• Acid pKa: 11.7853155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7191486
• LogD (pH = 7.4): 2.7217145
• Log P: 2.7217646
• Molar Refractivity: 65.829 cm^3
• Polarizability: 25.011135 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117.0-117.1°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: 97%; 98%
• Empirical Formula (Hill Notation): C10H13IN2O

DETAILS

Sigma Aldrich - ADE000282

Other Notes
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Legal Information
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