N-(2-iodo-3-methoxypyridin-4-yl)-2,2-dimethylpropanamide

• ChemBase ID: 33018
• Molecular Formular: C11H15IN2O2
• Molecular Mass: 334.15347
• Monoisotopic Mass: 334.01782573
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)OC)I
• Canonical SMILES: COc1c(ccnc1I)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H15IN2O2/c1-11(2,3)10(15)14-7-5-6-13-9(12)8(7)16-4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: HEOFKBIGTLFGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-iodo-3-methoxypyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-iodo-3-methoxypyridin-4-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Iodo-3-methoxypyridin-4-yl)pivalamide; N-(2-Iodo-3-methoxypyridin-4-yl)pivalamide

Database IDs

• MDL Number: MFCD12026768
• PubChem SID: 160996325
• PubChem CID: 46736884

CALCULATED PROPERTIES

• Acid pKa: 11.854302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.596512
• LogD (pH = 7.4): 2.5966644
• Log P: 2.596681
• Molar Refractivity: 72.0003 cm^3
• Polarizability: 27.6633 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H15IN2O2

DETAILS

Sigma Aldrich - ADE000630

Other Notes
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Legal Information
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