N-(5-iodopyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 15478
• Molecular Formular: C10H13IN2O
• Molecular Mass: 304.12749
• Monoisotopic Mass: 304.00726105
• SMILES: c1(cnc(cc1)NC(=O)C(C)(C)C)I
• Canonical SMILES: Ic1ccc(nc1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-5-4-7(11)6-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: APVMIAULAFHJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 470463-36-6
• MDL Number: MFCD04039860
• PubChem SID: 160978785
• PubChem CID: 17100900

CALCULATED PROPERTIES

• Acid pKa: 11.984482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3159318
• LogD (pH = 7.4): 3.316208
• Log P: 3.3162222
• Molar Refractivity: 66.1425 cm^3
• Polarizability: 25.013044 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-73°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H13IN2O

DETAILS

Sigma Aldrich - ADE000241

Other Notes
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