N-(6-iodopyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 21392
• Molecular Formular: C10H13IN2O
• Molecular Mass: 304.12749
• Monoisotopic Mass: 304.00726105
• SMILES: C(=O)(C(C)(C)C)Nc1cccc(n1)I
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(n1)I
• InChI: InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: IQGOXDICYLCUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-iodopyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(6-iodopyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(6-Iodo-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(6-Iodo-pyridin-2-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 851102-44-8
• MDL Number: MFCD07779516
• PubChem SID: 160984699
• PubChem CID: 24229169

CALCULATED PROPERTIES

• Acid pKa: 11.933015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3488052
• LogD (pH = 7.4): 3.3487976
• Log P: 3.3488097
• Molar Refractivity: 65.8506 cm^3
• Polarizability: 25.090271 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000346

Other Notes
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