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

• ChemBase ID: 16268
• Molecular Formular: C10H13IN2O
• Molecular Mass: 304.12749
• Monoisotopic Mass: 304.00726105
• SMILES: c1cnc(c(c1)I)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncccc1I
• InChI: InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-7(11)5-4-6-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: WHHVZQZQGUTYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-iodopyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-iodopyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Iodo-2-pyridyl)pivalamide; 3-Iodo-2-(2,2,2-trimethylacetamido)pyridine; N-(3-Iodopyridin-2-yl)pivalamide; N-(3-Iodo-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(3-Iodo-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(3-碘吡啶-2-基)棕榈酰胺

Database IDs

• CAS Number: 113975-31-8
• MDL Number: MFCD05662384
• PubChem SID: 160979575
• PubChem CID: 10946636

CALCULATED PROPERTIES

• Acid pKa: 11.595528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3157701
• LogD (pH = 7.4): 3.3161902
• Log P: 3.3162222
• Molar Refractivity: 66.1425 cm^3
• Polarizability: 25.019934 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148.8-149.0°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): C10H13IN2O

DETAILS

Sigma Aldrich - ADE000264

Other Notes
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