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

• ChemBase ID: 15490
• Molecular Formular: C10H13IN2O
• Molecular Mass: 304.12749
• Monoisotopic Mass: 304.00726105
• SMILES: c1(cnccc1NC(=O)C(C)(C)C)I
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccncc1I
• InChI: InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-4-5-12-6-7(8)11/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: GPMKCDBJLNTANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113975-33-0
• MDL Number: MFCD04971323
• PubChem SID: 160978797
• PubChem CID: 819120

CALCULATED PROPERTIES

• Acid pKa: 12.431497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.704233
• LogD (pH = 7.4): 2.7215345
• Log P: 2.7217646
• Molar Refractivity: 65.829 cm^3
• Polarizability: 25.01586 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157.9-158.1°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 - ADE000274

Other Notes
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