N-(5-fluoro-3-hydroxypyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 65631
• Molecular Formular: C10H13FN2O2
• Molecular Mass: 212.2208232
• Monoisotopic Mass: 212.09610589
• SMILES: c1(c(cc(cn1)F)O)NC(=O)C(C)(C)C
• Canonical SMILES: Fc1cnc(c(c1)O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C10H13FN2O2/c1-10(2,3)9(15)13-8-7(14)4-6(11)5-12-8/h4-5,14H,1-3H3,(H,12,13,15)
• InChIKey: ZUBYLGKBVKEDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-3-hydroxypyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-fluoro-3-hydroxypyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Fluoro-3-hydroxypyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD20487128
• PubChem SID: 162031370
• PubChem CID: 71299124

CALCULATED PROPERTIES

• Acid pKa: 7.0692067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2150586
• LogD (pH = 7.4): 1.7498989
• Log P: 2.2264144
• Molar Refractivity: 54.9773 cm^3
• Polarizability: 20.192635 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false