2-(2,2-dimethylpropanamido)-5-fluoropyridine-3-carboxylic acid

• ChemBase ID: 51586
• Molecular Formular: C11H13FN2O3
• Molecular Mass: 240.2309232
• Monoisotopic Mass: 240.09102051
• SMILES: c1(cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C)F
• Canonical SMILES: Fc1cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H13FN2O3/c1-11(2,3)10(17)14-8-7(9(15)16)4-6(12)5-13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
• InChIKey: YEIHHQAWOHUOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-5-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-5-fluoropyridine-3-carboxylic acid
• Synonyms: 5-Fluoro-2-pivalamidonicotinic acid; 5-Fluoro-2-pivalamidonicotinic acid

Database IDs

• MDL Number: MFCD16628223
• PubChem SID: 162056349
• PubChem CID: 49761574

CALCULATED PROPERTIES

• Acid pKa: 3.888142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2202003
• LogD (pH = 7.4): -0.38224447
• Log P: 2.8375626
• Molar Refractivity: 60.2526 cm^3
• Polarizability: 21.984285 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): C11H13FN2O3

DETAILS

Sigma Aldrich - ADE000126

Other Notes
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