5-(2-hydroxyethyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 257128
• Molecular Formular: C9H9F3N2O3
• Molecular Mass: 250.1745696
• Monoisotopic Mass: 250.05652682
• SMILES: c1(c(=O)[nH]c(c(c1)CCO)C(F)(F)F)C(=O)N
• Canonical SMILES: OCCc1cc(C(=O)N)c(=O)[nH]c1C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c10-9(11,12)6-4(1-2-15)3-5(7(13)16)8(17)14-6/h3,15H,1-2H2,(H2,13,16)(H,14,17)
• InChIKey: XYBWJTDIJLKHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• Synonyms: 5-(2-hydroxyethyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD09731037
• PubChem SID: 164313038
• PubChem CID: 16784305

CALCULATED PROPERTIES

• Acid pKa: 7.197837
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1588573
• LogD (pH = 7.4): -1.4925095
• Log P: -1.1512253
• Molar Refractivity: 53.2741 cm^3
• Polarizability: 18.834497 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): -1.233

Product Information

• Purity: 95%