2-(2,2-dimethylpropanamido)-5-fluoro-3-iodopyridine-4-carboxylic acid

• ChemBase ID: 54582
• Molecular Formular: C11H12FIN2O3
• Molecular Mass: 366.1274532
• Monoisotopic Mass: 365.98766847
• SMILES: c1(cnc(c(c1C(=O)O)I)NC(=O)C(C)(C)C)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(c(c1I)C(=O)O)F
• InChI: InChI=1S/C11H12FIN2O3/c1-11(2,3)10(18)15-8-7(13)6(9(16)17)5(12)4-14-8/h4H,1-3H3,(H,16,17)(H,14,15,18)
• InChIKey: QGVJWXDJUNTHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-5-fluoro-3-iodopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-5-fluoro-3-iodopyridine-4-carboxylic acid
• Synonyms: 5-Fluoro-3-iodo-2-pivalamidoisonicotinic acid; 5-Fluoro-3-iodo-2-pivalamidoisonicotinic acid

Database IDs

• MDL Number: MFCD18803496
• PubChem SID: 162059345
• PubChem CID: 50986340

CALCULATED PROPERTIES

• Acid pKa: 4.277974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8713187
• LogD (pH = 7.4): 0.13756575
• Log P: 3.116507
• Molar Refractivity: 73.6151 cm^3
• Polarizability: 27.411444 Å^3
• Polar Surface Area: 79.29 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): C11H12FIN2O3

DETAILS

Sigma Aldrich - ADE000205

Other Notes
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